PubChemLite - 1h-azepine-1-carboxamide, n,n'-(methylenedi-4,1-phenylene)bis[hexahydro-2-oxo- (C27H32N4O4)

Structural Information

Molecular Formula

SMILES

C1CCC(=O)N(CC1)C(=O)NC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(=O)N4CCCCCC4=O

InChI

InChI=1S/C27H32N4O4/c32-24-7-3-1-5-17-30(24)26(34)28-22-13-9-20(10-14-22)19-21-11-15-23(16-12-21)29-27(35)31-18-6-2-4-8-25(31)33/h9-16H,1-8,17-19H2,(H,28,34)(H,29,35)

InChIKey

CFDIRYSIEKJPRZ-UHFFFAOYSA-N

Compound name

2-oxo-N-[4-[[4-[(2-oxoazepane-1-carbonyl)amino]phenyl]methyl]phenyl]azepane-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]+	477.24965	221.3
[M+Na]+	499.23159	222.6
[M-H]-	475.23509	230.9
[M+NH4]+	494.27619	224.5
[M+K]+	515.20553	224.9
[M+H-H2O]+	459.23963	210.8
[M+HCOO]-	521.24057	232.7
[M+CH3COO]-	535.25622	225.0
[M+Na-2H]-	497.21704	217.3
[M]+	476.24182	210.7
[M]-	476.24292	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.24965

221.3

[M+Na]+

499.23159

222.6

[M-H]-

475.23509

230.9

[M+NH4]+

494.27619

224.5

[M+K]+

515.20553

224.9

[M+H-H2O]+

459.23963

210.8

[M+HCOO]-

521.24057

232.7

[M+CH3COO]-

535.25622

225.0

[M+Na-2H]-

497.21704

217.3

[M]+

476.24182

210.7

[M]-

476.24292

210.7

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

1h-azepine-1-carboxamide, n,n'-(methylenedi-4,1-phenylene)bis[hexahydro-2-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe