PubChemLite - Ethyl 3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexanecarboxylate (C35H31NO4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1(C(CC(C(C1C2=CC=CC=C2)C(=O)C3=CC=CC=C3)(C4=CC=CC=C4)O)C5=CC=CC=C5)C#N

InChI

InChI=1S/C35H31NO4/c1-2-40-33(38)34(24-36)29(25-15-7-3-8-16-25)23-35(39,28-21-13-6-14-22-28)31(30(34)26-17-9-4-10-18-26)32(37)27-19-11-5-12-20-27/h3-22,29-31,39H,2,23H2,1H3

InChIKey

XNUIOMJMFRIAHR-UHFFFAOYSA-N

Compound name

ethyl 3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	530.23258	243.5
[M+Na]+	552.21452	250.5
[M-H]-	528.21802	252.6
[M+NH4]+	547.25912	248.9
[M+K]+	568.18846	238.6
[M+H-H2O]+	512.22256	224.5
[M+HCOO]-	574.22350	253.9
[M+CH3COO]-	588.23915	246.9
[M+Na-2H]-	550.19997	239.5
[M]+	529.22475	234.8
[M]-	529.22585	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.23258

243.5

[M+Na]+

552.21452

250.5

[M-H]-

528.21802

252.6

[M+NH4]+

547.25912

248.9

[M+K]+

568.18846

238.6

[M+H-H2O]+

512.22256

224.5

[M+HCOO]-

574.22350

253.9

[M+CH3COO]-

588.23915

246.9

[M+Na-2H]-

550.19997

239.5

[M]+

529.22475

234.8

[M]-

529.22585

234.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ethyl 3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexanecarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe