CID 53480448

Dehydroisoandrosterone 3-glucuronide

Structural Information

Molecular Formula
C25H36O8
SMILES
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O[C@H]5[C@@H]([C@H]([C@@H](C(O5)C(=O)O)O)O)O)C
InChI
InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)/t13?,14?,15?,16?,18-,19-,20+,21?,23+,24?,25?/m0/s1
InChIKey
GLONBVCUAVPJFV-CLIRWHJISA-N
Compound name
(3S,4S,5R,6R)-6-[(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

368
Patents

464.24103 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.24831 207.7
[M+Na]+ 487.23025 212.6
[M+NH4]+ 482.27485 215.4
[M+K]+ 503.20419 208.1
[M-H]- 463.23375 208.9
[M+Na-2H]- 485.21570 204.8
[M]+ 464.24048 208.4
[M]- 464.24158 208.4
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

No patent data available for this compound.