CID 22833601

Deoxycholic acid 3-sulfate

Structural Information

Molecular Formula
C23H38O7S
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2C1[C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O
InChI
InChI=1S/C23H38O7S/c1-13(3-8-21(25)26)16-6-7-18-17-5-4-14-11-15(30-31(27,28)29)9-10-23(14,2)19(17)12-20(24)22(16)18/h13-20,22,24H,3-12H2,1-2H3,(H,25,26)(H,27,28,29)/t13-,14-,15-,16-,17+,18+,19+,20+,22?,23+/m1/s1
InChIKey
WSBVSABEAXNERB-JNLBVXOESA-N
Compound name
(4R)-4-[(3R,5R,8S,9S,10S,12S,14S,17R)-12-hydroxy-10-methyl-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

458.23383 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.24111 201.9
[M+Na]+ 481.22305 204.2
[M+NH4]+ 476.26765 208.0
[M+K]+ 497.19699 200.4
[M-H]- 457.22655 198.8
[M+Na-2H]- 479.20850 198.1
[M]+ 458.23328 201.3
[M]- 458.23438 201.3
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