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 187.0
[M+Na]+ 381.20364 194.4
[M+NH4]+ 376.24824 198.7
[M+K]+ 397.17758 185.3
[M-H]- 357.20714 187.4
[M+Na-2H]- 379.18909 189.3
[M]+ 358.21387 188.3
[M]- 358.21497 188.3
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.