PubChemLite - 1h-1-benzazepine-4-carboxamide, 7-[4-(2-butoxyethoxy)phenyl]-2,3-dihydro-1-(2-methylpropyl)-n-[4-[[(1-propyl-1h-imidazol-5-yl)methyl]sulfonyl]phenyl]--etoac (C40H50N4O5S)

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)S(=O)(=O)CC5=CN=CN5CCC)CC(C)C

InChI

InChI=1S/C40H50N4O5S/c1-5-7-21-48-22-23-49-37-13-8-31(9-14-37)32-10-17-39-34(24-32)25-33(18-20-43(39)27-30(3)4)40(45)42-35-11-15-38(16-12-35)50(46,47)28-36-26-41-29-44(36)19-6-2/h8-17,24-26,29-30H,5-7,18-23,27-28H2,1-4H3,(H,42,45)

InChIKey

QCSCYEKXHCTZRA-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfonyl]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]+	699.35748	275.5
[M+Na]+	721.33942	275.6
[M-H]-	697.34292	284.5
[M+NH4]+	716.38402	272.2
[M+K]+	737.31336	274.8
[M+H-H2O]+	681.34746	262.8
[M+HCOO]-	743.34840	282.4
[M+CH3COO]-	757.36405	275.4
[M+Na-2H]-	719.32487	269.2
[M]+	698.34965	280.3
[M]-	698.35075	280.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.35748

275.5

[M+Na]+

721.33942

275.6

[M-H]-

697.34292

284.5

[M+NH4]+

716.38402

272.2

[M+K]+

737.31336

274.8

[M+H-H2O]+

681.34746

262.8

[M+HCOO]-

743.34840

282.4

[M+CH3COO]-

757.36405

275.4

[M+Na-2H]-

719.32487

269.2

[M]+

698.34965

280.3

[M]-

698.35075

280.3

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]-2,3-dihydro-1-(2-methylpropyl)-n-[4-[[(1-propyl-1h-imidazol-5-yl)methyl]sulfonyl]phenyl]--etoac

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe