PubChemLite - 1h-1-benzazepine-4-carboxamide, 7-[4-(2-butoxyethoxy)phenyl]-2,3-dihydro-n-[4-[[(1-isopropyl-1h-imidazol-2-yl)methyl]sulfinyl]phenyl]-1-(2-methylpropyl) (C40H50N4O4S)

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)CC5=NC=CN5C(C)C)CC(C)C

InChI

InChI=1S/C40H50N4O4S/c1-6-7-22-47-23-24-48-36-13-8-31(9-14-36)32-10-17-38-34(25-32)26-33(18-20-43(38)27-29(2)3)40(45)42-35-11-15-37(16-12-35)49(46)28-39-41-19-21-44(39)30(4)5/h8-17,19,21,25-26,29-30H,6-7,18,20,22-24,27-28H2,1-5H3,(H,42,45)

InChIKey

JJOONOLSNHBXTJ-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propan-2-ylimidazol-2-yl)methylsulfinyl]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]+	683.36258	269.7
[M+Na]+	705.34452	269.3
[M-H]-	681.34802	278.7
[M+NH4]+	700.38912	267.1
[M+K]+	721.31846	268.6
[M+H-H2O]+	665.35256	257.3
[M+HCOO]-	727.35350	276.1
[M+CH3COO]-	741.36915	274.9
[M+Na-2H]-	703.32997	260.5
[M]+	682.35475	273.7
[M]-	682.35585	273.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.36258

269.7

[M+Na]+

705.34452

269.3

[M-H]-

681.34802

278.7

[M+NH4]+

700.38912

267.1

[M+K]+

721.31846

268.6

[M+H-H2O]+

665.35256

257.3

[M+HCOO]-

727.35350

276.1

[M+CH3COO]-

741.36915

274.9

[M+Na-2H]-

703.32997

260.5

[M]+

682.35475

273.7

[M]-

682.35585

273.7

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]-2,3-dihydro-n-[4-[[(1-isopropyl-1h-imidazol-2-yl)methyl]sulfinyl]phenyl]-1-(2-methylpropyl)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe