CID 155920198

Alpha-muricholate 7-sulfate

Structural Information

Molecular Formula
C24H40O8S
SMILES
C[C@H](CCC(=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/C24H40O8S/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)32-33(29,30)31/h13-18,20-22,25,28H,4-12H2,1-3H3,(H,26,27)(H,29,30,31)/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1
InChIKey
URTZEGBTMAIZEU-GDYCBZMLSA-N
Compound name
(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]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.2444 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.25168 209.5
[M+Na]+ 511.23362 209.9
[M-H]- 487.23712 206.1
[M+NH4]+ 506.27822 222.7
[M+K]+ 527.20756 207.3
[M+H-H2O]+ 471.24166 207.9
[M+HCOO]- 533.24260 203.9
[M+CH3COO]- 547.25825 231.3
[M+Na-2H]- 509.21907 208.4
[M]+ 488.24385 207.7
[M]- 488.24495 207.7
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.