PubChemLite - N-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1h-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide (C27H27ClN4O2)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)C(=O)NC2C(=O)NC3=CC=CC=C3C(N2)(C4=CC=CC=C4)C5=CC(=CC=C5)Cl

InChI

InChI=1S/C27H27ClN4O2/c28-21-13-9-12-20(18-21)27(19-10-3-1-4-11-19)22-14-5-6-15-23(22)29-25(33)24(31-27)30-26(34)32-16-7-2-8-17-32/h1,3-6,9-15,18,24,31H,2,7-8,16-17H2,(H,29,33)(H,30,34)

InChIKey

UNQFYODGYCJLNI-UHFFFAOYSA-N

Compound name

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

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]+	475.18953	218.3
[M+Na]+	497.17147	222.4
[M-H]-	473.17497	224.3
[M+NH4]+	492.21607	222.8
[M+K]+	513.14541	217.6
[M+H-H2O]+	457.17951	204.7
[M+HCOO]-	519.18045	222.9
[M+CH3COO]-	533.19610	222.4
[M+Na-2H]-	495.15692	218.4
[M]+	474.18170	208.0
[M]-	474.18280	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.18953

218.3

[M+Na]+

497.17147

222.4

[M-H]-

473.17497

224.3

[M+NH4]+

492.21607

222.8

[M+K]+

513.14541

217.6

[M+H-H2O]+

457.17951

204.7

[M+HCOO]-

519.18045

222.9

[M+CH3COO]-

533.19610

222.4

[M+Na-2H]-

495.15692

218.4

[M]+

474.18170

208.0

[M]-

474.18280

208.0

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]piperidine-1-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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