CID 13990078

Homocholic acid

Structural Information

Molecular Formula
C25H42O5
SMILES
C[C@H](CCCC(=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/C25H42O5/c1-14(5-4-6-22(29)30)17-7-8-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1
InChIKey
XOUBHVKCXRSUEN-SRNOMOOLSA-N
Compound name
(5R)-5-[(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]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

422.30322 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.31050 206.7
[M+Na]+ 445.29244 207.9
[M-H]- 421.29594 204.5
[M+NH4]+ 440.33704 222.8
[M+K]+ 461.26638 202.5
[M+H-H2O]+ 405.30048 202.7
[M+HCOO]- 467.30142 206.3
[M+CH3COO]- 481.31707 224.3
[M+Na-2H]- 443.27789 200.6
[M]+ 422.30267 198.9
[M]- 422.30377 198.9
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