CID 440071

Taurolithocholic acid 3-sulfate

Structural Information

Molecular Formula
C26H45NO8S2
SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C
InChI
InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
InChIKey
HSNPMXROZIQAQD-GBURMNQMSA-N
Compound name
2-[[(4R)-4-[(3R,5R,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]pentanoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

56
References

526
Patents

563.25867 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.26595 220.9
[M+Na]+ 586.24789 218.2
[M-H]- 562.25139 217.2
[M+NH4]+ 581.29249 231.2
[M+K]+ 602.22183 216.0
[M+H-H2O]+ 546.25593 219.4
[M+HCOO]- 608.25687 212.8
[M+CH3COO]- 622.27252 245.4
[M+Na-2H]- 584.23334 225.9
[M]+ 563.25812 221.4
[M]- 563.25922 221.4
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