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]+ 359.221696 188.2
[M+Na]+ 381.203638 193.6
[M-H]- 357.207144 190.1
[M+NH4]+ 376.248243 210.0
[M+K]+ 397.177578 188.3
[M+H-H2O]+ 341.211680 183.1
[M+HCOO]- 403.212621 195.1
[M+CH3COO]- 417.228271 212.9
[M+Na-2H]- 379.189086 187.8
[M]+ 358.21387142 183.2
[M]- 358.21496858 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.