PubChemLite - 7-[4-(2-butoxyethoxy)phenyl]-1-propyl-n-[4-[[n-methyl-n-(tetrahydropyran-4-yl)amino]methyl]phenyl]-2,3-dihydro-1h-1-benzazepine-4-carboxamide (C39H51N3O4)

Structural Information

Molecular Formula

SMILES

CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCC(=C3)C(=O)NC4=CC=C(C=C4)CN(C)C5CCOCC5)CCC

InChI

InChI=1S/C39H51N3O4/c1-4-6-22-44-25-26-46-37-14-9-31(10-15-37)32-11-16-38-34(27-32)28-33(17-21-42(38)20-5-2)39(43)40-35-12-7-30(8-13-35)29-41(3)36-18-23-45-24-19-36/h7-16,27-28,36H,4-6,17-26,29H2,1-3H3,(H,40,43)

InChIKey

SJRPXPGYZYXHFY-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-propyl-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]+	626.39522	261.5
[M+Na]+	648.37716	258.5
[M-H]-	624.38066	272.5
[M+NH4]+	643.42176	259.8
[M+K]+	664.35110	259.8
[M+H-H2O]+	608.38520	247.7
[M+HCOO]-	670.38614	273.0
[M+CH3COO]-	684.40179	271.6
[M+Na-2H]-	646.36261	256.4
[M]+	625.38739	259.9
[M]-	625.38849	259.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.39522

261.5

[M+Na]+

648.37716

258.5

[M-H]-

624.38066

272.5

[M+NH4]+

643.42176

259.8

[M+K]+

664.35110

259.8

[M+H-H2O]+

608.38520

247.7

[M+HCOO]-

670.38614

273.0

[M+CH3COO]-

684.40179

271.6

[M+Na-2H]-

646.36261

256.4

[M]+

625.38739

259.9

[M]-

625.38849

259.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe