CID 5284157

3alpha,7alpha,17alpha-trihydroxy-5beta-cholan-24-oic acid

Structural Information

Molecular Formula
C24H40O5
SMILES
C[C@H](CCC(=O)O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C)O
InChI
InChI=1S/C24H40O5/c1-14(4-5-20(27)28)24(29)11-8-18-21-17(7-10-23(18,24)3)22(2)9-6-16(25)12-15(22)13-19(21)26/h14-19,21,25-26,29H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,21-,22+,23+,24+/m1/s1
InChIKey
JSIQROACCRQDKK-GUDITCNYSA-N
Compound name
(4R)-4-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.28757 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.29485 203.1
[M+Na]+ 431.27679 205.2
[M-H]- 407.28029 201.0
[M+NH4]+ 426.32139 221.5
[M+K]+ 447.25073 199.9
[M+H-H2O]+ 391.28483 199.3
[M+HCOO]- 453.28577 203.1
[M+CH3COO]- 467.30142 219.7
[M+Na-2H]- 429.26224 199.3
[M]+ 408.28702 195.2
[M]- 408.28812 195.2
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.