CID 119420

Tauroglycocholic acid, sodium salt

Structural Information

Molecular Formula
C28H48N2O8S
SMILES
C[C@H](CCC(=O)NCC(=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)O)O)C
InChI
InChI=1S/C28H48N2O8S/c1-16(4-7-24(34)30-15-25(35)29-10-11-39(36,37)38)19-5-6-20-26-21(14-23(33)28(19,20)3)27(2)9-8-18(31)12-17(27)13-22(26)32/h16-23,26,31-33H,4-15H2,1-3H3,(H,29,35)(H,30,34)(H,36,37,38)/t16-,17+,18-,19-,20+,21+,22-,23+,26+,27+,28-/m1/s1
InChIKey
URJQSMIFSMHWSP-VVHBOOHCSA-N
Compound name
2-[[2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-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]acetyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

232
Patents

572.3131 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.32038 223.6
[M+Na]+ 595.30232 220.2
[M-H]- 571.30582 218.6
[M+NH4]+ 590.34692 232.3
[M+K]+ 611.27626 218.1
[M+H-H2O]+ 555.31036 221.8
[M+HCOO]- 617.31130 217.7
[M+CH3COO]- 631.32695 253.1
[M+Na-2H]- 593.28777 223.0
[M]+ 572.31255 220.4
[M]- 572.31365 220.4
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