CID 10253562

Lithocholic acid 3-o-sulfate

Structural Information

Molecular Formula
C24H40O6S
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C
InChI
InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKey
AXDXVEYHEODSPN-YPLGJCPNSA-N
Compound name
(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-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
3
Annotation Hits

41
References

481
Patents

456.25455 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.26183 204.3
[M+Na]+ 479.24377 207.1
[M+NH4]+ 474.28837 212.6
[M+K]+ 495.21771 200.4
[M-H]- 455.24727 202.0
[M+Na-2H]- 477.22922 203.0
[M]+ 456.25400 204.3
[M]- 456.25510 204.3
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