Analyte Name

N-Nitroso-Desmethyl Dalbavancin

Molecular Formula

C87H97Cl2N11O29

Molecular Weight

1831.68

Accurate Mass

1829.58

SMILES

O=C([C@H](NC([C@@H](N1)[C@H](O)C2=CC=C(O3)C(Cl)=C2)=O)C4=CC(O)=CC(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)=C4C6=C(O)C=CC([C@@H](NC([C@@H](C7=CC(O8)=C(O[C@H]9[C@H](NC(CCCCCCCCC(C)C)=O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O9)C3=C7)NC([C@@H](NC([C@H](NC([C@H](NC)C%10=CC%11=C(O)C=C%10)=O)CC%12=CC=C8C=C%12)=O)C%13=C(Cl)C(O)=CC(O%11)=C%13)=O)=O)C1=O)=C6)NCCCN(N=O)C

InChI

InChI=1S/C87H97Cl2N11O29/c1-37(2)12-9-7-5-6-8-10-13-60(106)93-69-72(109)74(111)77(85(120)121)129-86(69)128-76-57-30-42-31-58(76)125-54-23-18-41(28-49(54)88)70(107)68-84(119)97-66(79(114)91-24-11-25-100(4)99-122)47-32-43(102)33-56(126-87-75(112)73(110)71(108)59(36-101)127-87)61(47)46-27-39(16-21-51(46)103)64(81(116)98-68)94-82(117)65(42)95-83(118)67-48-34-45(35-53(105)62(48)89)124-55-29-40(17-22-52(55)104)63(90-3)80(115)92-50(78(113)96-67)26-38-14-19-44(123-57)20-15-38/h14-23,27-35,37,50,59,63-75,77,86-87,90,101-105,107-112H,5-13,24-26,36H2,1-4H3,(H,91,114)(H,92,115)(H,93,106)(H,94,117)(H,95,118)(H,96,113)(H,97,119)(H,98,116)(H,120,121)/t50-,59-,63-,64-,65-,66-,67+,68+,69-,70-,71-,72-,73+,74+,75+,77+,86-,87+/m1/s1

IUPAC

(2S,3S,4R,5R,6S)-6-(((3S,15R,18R,34R,35S,38R,48R,50aR)-5,55-dichloro-6,11,34,40,44-pentahydroxy-38-((3-(methyl(nitroso)amino)propyl)carbamoyl)-15-(methylamino)-2,16,36,50,51,59-hexaoxo-42-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2,3,16,17,18,19,35,36,37,38,48,49,50,50a-tetradecahydro-1H,15H,34H-3,18:35,48-bis(epiminomethano)-20,23:30,33-dietheno-4,8:10,14:25,28:43,47-tetra(metheno)benzo[14,15][1]oxa[7,17]diazacyclotetracosino[4,5-d][1,14]dioxa[6,22]diazacyclooctacosin-56-yl)oxy)-3,4-dihydroxy-5-(10-methylundecanamido)tetrahydro-2H-pyran-2-carboxylic Acid

Country of Origin

CANADA

Product Format

Neat