CID 46173784

Etoposide glucuronide

Structural Information

Molecular Formula
C35H40O19
SMILES
C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)OC)O)O
InChI
InChI=1S/C35H40O19/c1-11-46-9-20-30(50-11)25(38)27(40)34(51-20)52-28-14-7-17-16(48-10-49-17)6-13(14)21(22-15(28)8-47-33(22)43)12-4-18(44-2)29(19(5-12)45-3)53-35-26(39)23(36)24(37)31(54-35)32(41)42/h4-7,11,15,20-28,30-31,34-40H,8-10H2,1-3H3,(H,41,42)/t11-,15+,20-,21-,22+,23+,24+,25-,26-,27-,28-,30-,31+,34+,35-/m1/s1
InChIKey
URCVASXWNJQAEH-HDWVWLDDSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

1024
Patents

764.2164 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.223676 263.7
[M+Na]+ 787.205618 262.6
[M-H]- 763.209124 260.7
[M+NH4]+ 782.250223 265.1
[M+K]+ 803.179558 272.8
[M+H-H2O]+ 747.213660 266.6
[M+HCOO]- 809.214601 266.2
[M+CH3COO]- 823.230251 269.5
[M+Na-2H]- 785.191066 282.8
[M]+ 764.21585142 272.5
[M]- 764.21694858 272.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe