CID 4488109

Etoposide glucuronide

Structural Information

Molecular Formula
C35H40O19
SMILES
CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)OC8C(C(C(C(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)
InChIKey
URCVASXWNJQAEH-UHFFFAOYSA-N
Compound name
6-[4-[5-[(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
2
Annotation Hits

4
References

1267
Patents

764.2164 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.22368 263.7
[M+Na]+ 787.20562 262.6
[M-H]- 763.20912 260.7
[M+NH4]+ 782.25022 265.1
[M+K]+ 803.17956 272.8
[M+H-H2O]+ 747.21366 266.6
[M+HCOO]- 809.21460 266.2
[M+CH3COO]- 823.23025 269.5
[M+Na-2H]- 785.19107 282.8
[M]+ 764.21585 272.5
[M]- 764.21695 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.