PubChemLite - Schembl5656877 (C40H50N4O3S)

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)SCC5=CN=CN5CCC)CC(C)C

InChI

InChI=1S/C40H50N4O3S/c1-5-7-21-46-22-23-47-37-13-8-31(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)48-28-36-26-41-29-44(36)19-6-2/h8-17,24-26,29-30H,5-7,18-23,27-28H2,1-4H3,(H,42,45)

InChIKey

WPIYGEKRTXMLMH-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]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]+	667.36763	269.9
[M+Na]+	689.34957	270.3
[M-H]-	665.35307	278.6
[M+NH4]+	684.39417	268.2
[M+K]+	705.32351	267.5
[M+H-H2O]+	649.35761	256.7
[M+HCOO]-	711.35855	277.7
[M+CH3COO]-	725.37420	271.8
[M+Na-2H]-	687.33502	261.5
[M]+	666.35980	274.0
[M]-	666.36090	274.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.36763

269.9

[M+Na]+

689.34957

270.3

[M-H]-

665.35307

278.6

[M+NH4]+

684.39417

268.2

[M+K]+

705.32351

267.5

[M+H-H2O]+

649.35761

256.7

[M+HCOO]-

711.35855

277.7

[M+CH3COO]-

725.37420

271.8

[M+Na-2H]-

687.33502

261.5

[M]+

666.35980

274.0

[M]-

666.36090

274.0

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

Schembl5656877

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe