CID 5283944

3alpha,7alpha-dihydroxy-6-oxo-5beta-cholan-24-oic acid

Structural Information

Molecular Formula
C24H38O5
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(=O)[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C24H38O5/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)29/h13-18,20,22,25,29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,22+,23-,24-/m1/s1
InChIKey
FBUKMTQUBMAGGF-BMCFZKMKSA-N
Compound name
(4R)-4-[(3R,5R,7S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.2719 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.27918 200.7
[M+Na]+ 429.26112 203.0
[M-H]- 405.26462 200.1
[M+NH4]+ 424.30572 218.0
[M+K]+ 445.23506 197.9
[M+H-H2O]+ 389.26916 196.5
[M+HCOO]- 451.27010 202.4
[M+CH3COO]- 465.28575 222.8
[M+Na-2H]- 427.24657 195.4
[M]+ 406.27135 193.6
[M]- 406.27245 193.6
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

No patent data available for this compound.