CID 10006666

7-oxotaurodeoxycholate

Structural Information

Molecular Formula
C26H43NO7S
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]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-20,22,24,28,30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,22+,24+,25+,26-/m1/s1
InChIKey
VXWYZDSFMHCNQA-UUGCEIAESA-N
Compound name
2-[[(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

513.276 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.28328 215.2
[M+Na]+ 536.26522 214.9
[M-H]- 512.26872 212.6
[M+NH4]+ 531.30982 227.8
[M+K]+ 552.23916 211.4
[M+H-H2O]+ 496.27326 212.9
[M+HCOO]- 558.27420 211.4
[M+CH3COO]- 572.28985 240.8
[M+Na-2H]- 534.25067 214.2
[M]+ 513.27545 212.8
[M]- 513.27655 212.8
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