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 189.5
[M+Na]+ 383.21929 193.8
[M-H]- 359.22279 190.8
[M+NH4]+ 378.26389 211.0
[M+K]+ 399.19323 188.7
[M+H-H2O]+ 343.22733 184.5
[M+HCOO]- 405.22827 194.8
[M+CH3COO]- 419.24392 213.4
[M+Na-2H]- 381.20474 188.2
[M]+ 360.22952 183.0
[M]- 360.23062 183.0
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.