CID 21252318

Ursodeoxycholic acid 3-sulfate

Structural Information

Molecular Formula
C24H40O7S
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](CC4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)O)C
InChI
InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15?,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1
InChIKey
WHMOBEGYTDWMIG-ROKSHQGPSA-N
Compound name
(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

64
Patents

472.24948 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.25676 205.6
[M+Na]+ 495.23870 207.7
[M+NH4]+ 490.28330 212.9
[M+K]+ 511.21264 202.1
[M-H]- 471.24220 202.4
[M+Na-2H]- 493.22415 203.4
[M]+ 472.24893 205.1
[M]- 472.25003 205.1
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