Analyte Name

N-Nitroso Dalbavancin

Molecular Formula

C88H99Cl2N11O29

Molecular Weight

1845.71

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](N(N=O)C)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(C)C

InChI

InChI=1S/C88H99Cl2N11O29/c1-38(2)13-10-8-6-7-9-11-14-61(107)93-69-73(110)75(112)78(86(121)122)130-87(69)129-77-58-31-43-32-59(77)126-55-24-19-42(29-50(55)89)71(108)68-84(119)97-66(80(115)91-25-12-26-100(3)4)48-33-44(103)34-57(127-88-76(113)74(111)72(109)60(37-102)128-88)62(48)47-28-40(17-22-52(47)104)64(81(116)98-68)94-82(117)65(43)95-83(118)67-49-35-46(36-54(106)63(49)90)125-56-30-41(18-23-53(56)105)70(101(5)99-123)85(120)92-51(79(114)96-67)27-39-15-20-45(124-58)21-16-39/h15-24,28-36,38,51,60,64-76,78,87-88,102-106,108-113H,6-14,25-27,37H2,1-5H3,(H,91,115)(H,92,120)(H,93,107)(H,94,117)(H,95,118)(H,96,114)(H,97,119)(H,98,116)(H,121,122)/t51-,60-,64-,65-,66-,67+,68+,69-,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1

Alternate CAS Number

171500-79-1

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat