CID 155920194

Taurocholate 7-sulfate

Structural Information

Molecular Formula
C26H45NO10S2
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]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)OS(=O)(=O)O)O)C
InChI
InChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)37-39(34,35)36/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
InChIKey
UFNAFAYTUSPZIR-HZAMXZRMSA-N
Compound name
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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
1
Annotation Hits

0
References

0
Patents

595.2485 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.25578 221.4
[M+Na]+ 618.23772 218.0
[M-H]- 594.24122 215.1
[M+NH4]+ 613.28232 229.0
[M+K]+ 634.21166 216.7
[M+H-H2O]+ 578.24576 221.4
[M+HCOO]- 640.24670 210.4
[M+CH3COO]- 654.26235 249.5
[M+Na-2H]- 616.22317 227.5
[M]+ 595.24795 222.5
[M]- 595.24905 222.5
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.