PubChemLite - Schembl3031959 (C43H51N3O4)

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)CC6=CC=CC=C6

InChI

InChI=1S/C43H51N3O4/c1-3-4-24-48-27-28-50-41-17-12-35(13-18-41)36-14-19-42-38(29-36)30-37(20-23-46(42)32-33-8-6-5-7-9-33)43(47)44-39-15-10-34(11-16-39)31-45(2)40-21-25-49-26-22-40/h5-19,29-30,40H,3-4,20-28,31-32H2,1-2H3,(H,44,47)

InChIKey

BLBPNXATGNEVQR-UHFFFAOYSA-N

Compound name

1-benzyl-7-[4-(2-butoxyethoxy)phenyl]-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]+	674.39522	272.0
[M+Na]+	696.37716	268.5
[M-H]-	672.38066	285.0
[M+NH4]+	691.42176	267.7
[M+K]+	712.35110	269.1
[M+H-H2O]+	656.38520	257.1
[M+HCOO]-	718.38614	282.9
[M+CH3COO]-	732.40179	272.7
[M+Na-2H]-	694.36261	267.0
[M]+	673.38739	268.6
[M]-	673.38849	268.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

674.39522

272.0

[M+Na]+

696.37716

268.5

[M-H]-

672.38066

285.0

[M+NH4]+

691.42176

267.7

[M+K]+

712.35110

269.1

[M+H-H2O]+

656.38520

257.1

[M+HCOO]-

718.38614

282.9

[M+CH3COO]-

732.40179

272.7

[M+Na-2H]-

694.36261

267.0

[M]+

673.38739

268.6

[M]-

673.38849

268.6

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

Schembl3031959

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe