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]+ 361.237346 189.5
[M+Na]+ 383.219288 193.8
[M-H]- 359.222794 190.8
[M+NH4]+ 378.263893 211.0
[M+K]+ 399.193228 188.7
[M+H-H2O]+ 343.227330 184.5
[M+HCOO]- 405.228271 194.8
[M+CH3COO]- 419.243921 213.4
[M+Na-2H]- 381.204736 188.2
[M]+ 360.22952142 183.0
[M]- 360.23061858 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.