CID 2733768

Taurodeoxycholic acid

Structural Information

Molecular Formula
C26H45NO6S
SMILES
C[C@H](CCC(=O)NCCS(=O)(=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)O)C)O)C
InChI
InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
InChIKey
AWDRATDZQPNJFN-VAYUFCLWSA-N
Compound name
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-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
7
Annotation Hits

565
References

18142
Patents

499.29675 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.304026 214.5
[M+Na]+ 522.285968 213.5
[M-H]- 498.289474 211.7
[M+NH4]+ 517.330573 227.7
[M+K]+ 538.259908 209.7
[M+H-H2O]+ 482.294010 211.8
[M+HCOO]- 544.294951 210.5
[M+CH3COO]- 558.310601 237.6
[M+Na-2H]- 520.271416 213.1
[M]+ 499.29620142 210.8
[M]- 499.29729858 210.8
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