Analyte Name

Desvancosaminyl Vancomycin Hydrate

Molecular Formula

C59H62Cl2N8O22 • H2O

Molecular Weight

1324.09

Accurate Mass

1322.3461

SMILES

O.CN[C@H](CC(C)C)C(=O)NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@@H](NC6=O)C(=O)O)c3O[C@@H]9O[C@H](CO)C(O)[C@H](O)[C@H]9O)c(Cl)c2

InChI

InChI=1S/C59H62Cl2N8O22.H2O/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84;/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87);1H2/t30-,31+,38-,41-,42-,43-,44?,45+,46-,47-,48?,49+,50-,59+;/m1./s1

IUPAC

(1S,2R,18R,22S,25R,28R,40R)-22-(2-amino-2-oxo-ethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid;hydrate

Alternate CAS Number

Free Base: 101485-50-1

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat