CID 5284173

12alpha-hydroxy-3,6-dioxo-5beta-cholan-24-oic acid

Structural Information

Molecular Formula
C24H36O5
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC(=O)[C@H]4[C@@]3(CCC(=O)C4)C)O)C
InChI
InChI=1S/C24H36O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13,15-19,21,27H,4-12H2,1-3H3,(H,28,29)/t13-,15+,16-,17+,18+,19+,21+,23-,24-/m1/s1
InChIKey
QGYRJUPJNVRJRI-ZQJMWJCBSA-N
Compound name
(4R)-4-[(5R,8R,9S,10R,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3,6-dioxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.2563 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.26358 198.7
[M+Na]+ 427.24552 201.7
[M-H]- 403.24902 199.5
[M+NH4]+ 422.29012 216.7
[M+K]+ 443.21946 196.6
[M+H-H2O]+ 387.25356 194.2
[M+HCOO]- 449.25450 202.1
[M+CH3COO]- 463.27015 224.2
[M+Na-2H]- 425.23097 193.9
[M]+ 404.25575 192.5
[M]- 404.25685 192.5
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.