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]+ 364.15434 191.2
[M+Na]+ 386.13628 200.0
[M-H]- 362.13978 197.6
[M+NH4]+ 381.18088 203.0
[M+K]+ 402.11022 192.3
[M+H-H2O]+ 346.14432 176.6
[M+HCOO]- 408.14526 205.3
[M+CH3COO]- 422.16091 221.8
[M+Na-2H]- 384.12173 190.7
[M]+ 363.14651 184.6
[M]- 363.14761 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.