PubChemLite - N-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1h-1,4-benzodiazepin-3-yl]cyclohexanecarboxamide (C28H28ClN3O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C(=O)NC2C(=O)NC3=CC=CC=C3C(N2)(C4=CC=CC=C4)C5=CC(=CC=C5)Cl

InChI

InChI=1S/C28H28ClN3O2/c29-22-15-9-14-21(18-22)28(20-12-5-2-6-13-20)23-16-7-8-17-24(23)30-27(34)25(32-28)31-26(33)19-10-3-1-4-11-19/h2,5-9,12-19,25,32H,1,3-4,10-11H2,(H,30,34)(H,31,33)

InChIKey

HZCBSGOGDHZLEO-UHFFFAOYSA-N

Compound name

N-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]cyclohexanecarboxamide

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]+	474.19428	218.6
[M+Na]+	496.17622	222.1
[M-H]-	472.17972	225.6
[M+NH4]+	491.22082	224.3
[M+K]+	512.15016	217.3
[M+H-H2O]+	456.18426	206.3
[M+HCOO]-	518.18520	224.1
[M+CH3COO]-	532.20085	222.9
[M+Na-2H]-	494.16167	218.0
[M]+	473.18645	208.2
[M]-	473.18755	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.19428

218.6

[M+Na]+

496.17622

222.1

[M-H]-

472.17972

225.6

[M+NH4]+

491.22082

224.3

[M+K]+

512.15016

217.3

[M+H-H2O]+

456.18426

206.3

[M+HCOO]-

518.18520

224.1

[M+CH3COO]-

532.20085

222.9

[M+Na-2H]-

494.16167

218.0

[M]+

473.18645

208.2

[M]-

473.18755

208.2

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

N-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1h-1,4-benzodiazepin-3-yl]cyclohexanecarboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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