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

17912
Patents

499.29675 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.30403 214.5
[M+Na]+ 522.28597 213.5
[M-H]- 498.28947 211.7
[M+NH4]+ 517.33057 227.7
[M+K]+ 538.25991 209.7
[M+H-H2O]+ 482.29401 211.8
[M+HCOO]- 544.29495 210.5
[M+CH3COO]- 558.31060 237.6
[M+Na-2H]- 520.27142 213.1
[M]+ 499.29620 210.8
[M]- 499.29730 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.