CID 155920201

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

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.255776 221.4
[M+Na]+ 618.237718 218.0
[M-H]- 594.241224 215.1
[M+NH4]+ 613.282323 229.0
[M+K]+ 634.211658 216.7
[M+H-H2O]+ 578.245760 221.4
[M+HCOO]- 640.246701 210.4
[M+CH3COO]- 654.262351 249.5
[M+Na-2H]- 616.223166 227.5
[M]+ 595.24795142 222.5
[M]- 595.24904858 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.