PubChemLite - Schembl3031812 (C41H51N5O4)

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=CN(N=C6)C

InChI

InChI=1S/C41H51N5O4/c1-4-5-20-48-23-24-50-39-13-8-33(9-14-39)34-10-15-40-36(25-34)26-35(16-19-46(40)30-32-27-42-45(3)29-32)41(47)43-37-11-6-31(7-12-37)28-44(2)38-17-21-49-22-18-38/h6-15,25-27,29,38H,4-5,16-24,28,30H2,1-3H3,(H,43,47)

InChIKey

MTMOEMITLMYZNF-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-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]+	678.40138	270.2
[M+Na]+	700.38332	268.2
[M-H]-	676.38682	282.6
[M+NH4]+	695.42792	265.4
[M+K]+	716.35726	268.0
[M+H-H2O]+	660.39136	254.3
[M+HCOO]-	722.39230	280.4
[M+CH3COO]-	736.40795	271.2
[M+Na-2H]-	698.36877	263.3
[M]+	677.39355	268.7
[M]-	677.39465	268.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

678.40138

270.2

[M+Na]+

700.38332

268.2

[M-H]-

676.38682

282.6

[M+NH4]+

695.42792

265.4

[M+K]+

716.35726

268.0

[M+H-H2O]+

660.39136

254.3

[M+HCOO]-

722.39230

280.4

[M+CH3COO]-

736.40795

271.2

[M+Na-2H]-

698.36877

263.3

[M]+

677.39355

268.7

[M]-

677.39465

268.7

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

Schembl3031812

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe