CID 5284180

3alpha,7alpha-dihydroxy-22-oxo-5beta-cholan-24-oic acid

Structural Information

Molecular Formula
C24H38O5
SMILES
C[C@@H]([C@H]1CC[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)C(=O)CC(=O)O
InChI
InChI=1S/C24H38O5/c1-13(19(26)12-21(28)29)16-4-5-17-22-18(7-9-24(16,17)3)23(2)8-6-15(25)10-14(23)11-20(22)27/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18-,20+,22-,23-,24+/m0/s1
InChIKey
OAJVQGBCWPOQGC-QRLOVJHUSA-N
Compound name
(4S)-4-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.2719 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.27918 201.1
[M+Na]+ 429.26112 202.2
[M-H]- 405.26462 200.0
[M+NH4]+ 424.30572 218.0
[M+K]+ 445.23506 197.6
[M+H-H2O]+ 389.26916 196.9
[M+HCOO]- 451.27010 201.7
[M+CH3COO]- 465.28575 222.4
[M+Na-2H]- 427.24657 195.2
[M]+ 406.27135 192.9
[M]- 406.27245 192.9
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.