Analyte Name

56-Nitroso-vancomycin

CAS Number

155386-25-7

Molecular Formula

C66 H74 Cl2 N10 O25

Molecular Weight

1478.252

Accurate Mass

1476.42

SMILES

CC(C)CC(N(C)N=O)C(=O)NC1C(O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)C(O)C6NC(=O)C(NC(=O)C4NC(=O)C(CC(=O)N)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8C(NC6=O)C(=O)O)c3OC9OC(CO)C(O)C(O)C9OC%10CC(C)(N)C(O)C(C)O%10)c(Cl)c2

InChI

InChI=1S/C66H74Cl2N10O25/c1-23(2)12-35(78(5)77-97)59(90)75-49-51(84)26-7-10-38(32(67)14-26)99-40-16-28-17-41(55(40)103-65-56(54(87)53(86)42(22-79)101-65)102-44-21-66(4,70)57(88)24(3)98-44)100-39-11-8-27(15-33(39)68)52(85)50-63(94)74-48(64(95)96)31-18-29(80)19-37(82)45(31)30-13-25(6-9-36(30)81)46(60(91)76-50)73-61(92)47(28)72-58(89)34(20-43(69)83)71-62(49)93/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,79-82,84-88H,12,20-22,70H2,1-5H3,(H2,69,83)(H,71,93)(H,72,89)(H,73,92)(H,74,94)(H,75,90)(H,76,91)(H,95,96)

IUPAC

48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-[methyl(nitroso)amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14(47),15,17(46),29,31,33(45),34,36,38-pentadecaene-40-carboxylic acid

Country of Origin

CANADA

Product Type

Impurity; Contaminant

Product Format

Neat