CID 20842013

Taurochenodeoxycholic acid 7-sulfate

Structural Information

Molecular Formula
C26H45NO9S2
SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)OS(=O)(=O)O)C
InChI
InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)36-38(33,34)35/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChIKey
WTKQKSAFONWCMW-BJLOMENOSA-N
Compound name
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-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
3
Annotation Hits

0
References

5
Patents

579.2536 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.26088 221.1
[M+Na]+ 602.24282 218.1
[M-H]- 578.24632 216.2
[M+NH4]+ 597.28742 230.1
[M+K]+ 618.21676 216.4
[M+H-H2O]+ 562.25086 220.5
[M+HCOO]- 624.25180 211.6
[M+CH3COO]- 638.26745 247.3
[M+Na-2H]- 600.22827 226.7
[M]+ 579.25305 222.0
[M]- 579.25415 222.0
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