CID 53477683

1b,3a,12a-trihydroxy-5b-cholanoic acid

Structural Information

Molecular Formula
C24H40O5
SMILES
C[C@H](CCC(=O)O)C1CCC2[C@@]1([C@H](CC3C2CCC4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)C
InChI
InChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14?,15+,16?,17?,18?,19?,20-,21+,23+,24-/m1/s1
InChIKey
DAKYVYUAVGJDRK-LFMRMFNLSA-N
Compound name
(4R)-4-[(1R,3S,10S,12S,13R)-1,3,12-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]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

35
Patents

408.28757 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.29485 200.1
[M+Na]+ 431.27679 204.2
[M+NH4]+ 426.32139 208.9
[M+K]+ 447.25073 198.4
[M-H]- 407.28029 198.8
[M+Na-2H]- 429.26224 196.9
[M]+ 408.28702 200.0
[M]- 408.28812 200.0
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