PubChemLite - N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1h-1,4-benzodiazepin-3-yl]cyclohexanecarboxamide (C29H31N3O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)C2(C3=CC=CC=C3NC(=O)C(N2)NC(=O)C4CCCCC4)C5=CC=CC=C5

InChI

InChI=1S/C29H31N3O3/c1-35-23-16-10-15-22(19-23)29(21-13-6-3-7-14-21)24-17-8-9-18-25(24)30-28(34)26(32-29)31-27(33)20-11-4-2-5-12-20/h3,6-10,13-20,26,32H,2,4-5,11-12H2,1H3,(H,30,34)(H,31,33)

InChIKey

BCQJHBREVFHLQZ-UHFFFAOYSA-N

Compound name

N-[5-(3-methoxyphenyl)-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]+	470.24382	219.8
[M+Na]+	492.22576	221.0
[M-H]-	468.22926	227.0
[M+NH4]+	487.27036	224.4
[M+K]+	508.19970	218.0
[M+H-H2O]+	452.23380	207.4
[M+HCOO]-	514.23474	229.0
[M+CH3COO]-	528.25039	223.6
[M+Na-2H]-	490.21121	219.1
[M]+	469.23599	208.4
[M]-	469.23709	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.24382

219.8

[M+Na]+

492.22576

221.0

[M-H]-

468.22926

227.0

[M+NH4]+

487.27036

224.4

[M+K]+

508.19970

218.0

[M+H-H2O]+

452.23380

207.4

[M+HCOO]-

514.23474

229.0

[M+CH3COO]-

528.25039

223.6

[M+Na-2H]-

490.21121

219.1

[M]+

469.23599

208.4

[M]-

469.23709

208.4

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

N-[5-(3-methoxyphenyl)-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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