CID 20849194

Chenodeoxycholic acid 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](C[C@H]4[C@@]3(CC[C@H](C4)O)C)OS(=O)(=O)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(25)12-15(23)13-20(22)31-32(28,29)30/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
DPVCTIYTPXYDMQ-BSWAIDMHSA-N
Compound name
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-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
3
Annotation Hits

0
References

24
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 208.3
[M+Na]+ 495.23870 208.8
[M-H]- 471.24220 206.2
[M+NH4]+ 490.28330 222.8
[M+K]+ 511.21264 205.8
[M+H-H2O]+ 455.24674 205.9
[M+HCOO]- 517.24768 204.2
[M+CH3COO]- 531.26333 229.4
[M+Na-2H]- 493.22415 207.1
[M]+ 472.24893 206.2
[M]- 472.25003 206.2
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

patents stripe