CID 128752

Sdca - sulfodeoxycholic acid

Structural Information

Molecular Formula
C24H40O7S
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C
InChI
InChI=1S/C24H40O7S/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChIKey
ARGCPGOJOKCMSW-LLQZFEROSA-N
Compound name
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-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

1
References

34
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

literature stripe

Patent stripe

patents stripe