PubChemLite - 1-ethyl-n-[4-[[methyl(tetrahydropyran-4-yl)amino]methyl]phenyl]-7-(4-morpholinophenyl)-2,3-dihydro-1-benzazepine-4-carboxamide (C36H44N4O3)

Structural Information

Molecular Formula

SMILES

CCN1CCC(=CC2=C1C=CC(=C2)C3=CC=C(C=C3)N4CCOCC4)C(=O)NC5=CC=C(C=C5)CN(C)C6CCOCC6

InChI

InChI=1S/C36H44N4O3/c1-3-39-17-14-30(36(41)37-32-9-4-27(5-10-32)26-38(2)33-15-20-42-21-16-33)25-31-24-29(8-13-35(31)39)28-6-11-34(12-7-28)40-18-22-43-23-19-40/h4-13,24-25,33H,3,14-23,26H2,1-2H3,(H,37,41)

InChIKey

QLHJGWPWXKCVEX-UHFFFAOYSA-N

Compound name

1-ethyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzazepine-4-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]+	581.34868	248.0
[M+Na]+	603.33062	245.7
[M-H]-	579.33412	260.8
[M+NH4]+	598.37522	244.9
[M+K]+	619.30456	246.6
[M+H-H2O]+	563.33866	232.9
[M+HCOO]-	625.33960	255.3
[M+CH3COO]-	639.35525	249.8
[M+Na-2H]-	601.31607	243.7
[M]+	580.34085	239.0
[M]-	580.34195	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.34868

248.0

[M+Na]+

603.33062

245.7

[M-H]-

579.33412

260.8

[M+NH4]+

598.37522

244.9

[M+K]+

619.30456

246.6

[M+H-H2O]+

563.33866

232.9

[M+HCOO]-

625.33960

255.3

[M+CH3COO]-

639.35525

249.8

[M+Na-2H]-

601.31607

243.7

[M]+

580.34085

239.0

[M]-

580.34195

239.0

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

1-ethyl-n-[4-[[methyl(tetrahydropyran-4-yl)amino]methyl]phenyl]-7-(4-morpholinophenyl)-2,3-dihydro-1-benzazepine-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe