CID 21124703

Tauro-beta-muricholic acid

Structural Information

Molecular Formula
C26H45NO7S
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@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1
InChIKey
XSOLDPYUICCHJX-UZUDEGBHSA-N
Compound name
2-[[(4R)-4-[(3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-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
4
Annotation Hits

52
References

265
Patents

515.2917 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.29898 215.8
[M+Na]+ 538.28092 214.8
[M-H]- 514.28442 211.8
[M+NH4]+ 533.32552 227.7
[M+K]+ 554.25486 211.3
[M+H-H2O]+ 498.28896 213.9
[M+HCOO]- 560.28990 210.4
[M+CH3COO]- 574.30555 239.6
[M+Na-2H]- 536.26637 214.5
[M]+ 515.29115 212.4
[M]- 515.29225 212.4
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