CID 91825646

9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-)

Structural Information

Molecular Formula
C22H30O4
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)O)C)C(=O)O
InChI
InChI=1S/C22H30O4/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/h8-9,12-13,16-18,26H,4-7,10-11H2,1-3H3,(H,24,25)/t13-,16+,17-,18-,20+,21-,22+/m0/s1
InChIKey
HBUZRBRDIKABSC-MPITXTFFSA-N
Compound name
(2S)-2-[(8S,9R,10S,13S,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.21442 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.22170 188.2
[M+Na]+ 381.20364 193.6
[M-H]- 357.20714 190.1
[M+NH4]+ 376.24824 210.0
[M+K]+ 397.17758 188.3
[M+H-H2O]+ 341.21168 183.1
[M+HCOO]- 403.21262 195.1
[M+CH3COO]- 417.22827 212.9
[M+Na-2H]- 379.18909 187.8
[M]+ 358.21387 183.2
[M]- 358.21497 183.2
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.