CID 459070

7-sulfocholic acid

Structural Information

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

1
References

25
Patents

488.2444 Da
Monoisotopic Mass

3.2
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

literature stripe

Patent stripe

patents stripe