PubChemLite - 1h-1-benzazepine-4-carboxamide, 7-[4-(2-butoxyethoxy)phenyl]-1-(cyclobutylmethyl)-2,3-dihydro-n-[4-[[methyl(tetrahydro-2h-pyran-4-yl)amino]methyl]phenyl]- (C41H53N3O4)

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)CC6CCC6

InChI

InChI=1S/C41H53N3O4/c1-3-4-22-46-25-26-48-39-15-10-33(11-16-39)34-12-17-40-36(27-34)28-35(18-21-44(40)30-31-6-5-7-31)41(45)42-37-13-8-32(9-14-37)29-43(2)38-19-23-47-24-20-38/h8-17,27-28,31,38H,3-7,18-26,29-30H2,1-2H3,(H,42,45)

InChIKey

HYASDTHOXOINSY-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-(cyclobutylmethyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-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]+	652.41088	264.0
[M+Na]+	674.39282	258.6
[M-H]-	650.39632	275.9
[M+NH4]+	669.43742	255.2
[M+K]+	690.36676	262.3
[M+H-H2O]+	634.40086	244.9
[M+HCOO]-	696.40180	272.9
[M+CH3COO]-	710.41745	275.4
[M+Na-2H]-	672.37827	257.2
[M]+	651.40305	267.7
[M]-	651.40415	267.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.41088

264.0

[M+Na]+

674.39282

258.6

[M-H]-

650.39632

275.9

[M+NH4]+

669.43742

255.2

[M+K]+

690.36676

262.3

[M+H-H2O]+

634.40086

244.9

[M+HCOO]-

696.40180

272.9

[M+CH3COO]-

710.41745

275.4

[M+Na-2H]-

672.37827

257.2

[M]+

651.40305

267.7

[M]-

651.40415

267.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe