CID 4098824

3-cyano-4-hydroxy-6-oxo-2,4-diphenyl-cyclohexanecarboxylic acid ethyl ester

Structural Information

Molecular Formula
C22H21NO4
SMILES
CCOC(=O)C1C(C(C(CC1=O)(C2=CC=CC=C2)O)C#N)C3=CC=CC=C3
InChI
InChI=1S/C22H21NO4/c1-2-27-21(25)20-18(24)13-22(26,16-11-7-4-8-12-16)17(14-23)19(20)15-9-5-3-6-10-15/h3-12,17,19-20,26H,2,13H2,1H3
InChIKey
LOACLDDBDOFPHY-UHFFFAOYSA-N
Compound name
ethyl 3-cyano-4-hydroxy-6-oxo-2,4-diphenylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.14706 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.154336 191.2
[M+Na]+ 386.136278 200.0
[M-H]- 362.139784 197.6
[M+NH4]+ 381.180883 203.0
[M+K]+ 402.110218 192.3
[M+H-H2O]+ 346.144320 176.6
[M+HCOO]- 408.145261 205.3
[M+CH3COO]- 422.160911 221.8
[M+Na-2H]- 384.121726 190.7
[M]+ 363.14651142 184.6
[M]- 363.14760858 184.6
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.