CID 90658866

9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate

Structural Information

Molecular Formula
C22H32O4
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)O)C)C(=O)O
InChI
InChI=1S/C22H32O4/c1-13(19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h12-13,16-18,26H,4-11H2,1-3H3,(H,24,25)/t13-,16+,17-,18-,20+,21-,22+/m0/s1
InChIKey
JHVIIDLZSOMCBJ-MPITXTFFSA-N
Compound name
(2S)-2-[(8S,9R,10S,13S,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.23007 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.23735 188.5
[M+Na]+ 383.21929 194.8
[M+NH4]+ 378.26389 200.1
[M+K]+ 399.19323 186.0
[M-H]- 359.22279 188.6
[M+Na-2H]- 381.20474 189.8
[M]+ 360.22952 189.5
[M]- 360.23062 189.5
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.