PubChemLite - Schembl5656343 (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=CN(C=N5)CCC)CC(C)C

InChI

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

InChIKey

TUTRTSDFOUZQBT-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-4-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	271.2
[M+Na]+	705.34452	271.0
[M-H]-	681.34802	280.1
[M+NH4]+	700.38912	268.6
[M+K]+	721.31846	269.5
[M+H-H2O]+	665.35256	258.3
[M+HCOO]-	727.35350	278.4
[M+CH3COO]-	741.36915	274.1
[M+Na-2H]-	703.32997	262.5
[M]+	682.35475	275.5
[M]-	682.35585	275.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.36258

271.2

[M+Na]+

705.34452

271.0

[M-H]-

681.34802

280.1

[M+NH4]+

700.38912

268.6

[M+K]+

721.31846

269.5

[M+H-H2O]+

665.35256

258.3

[M+HCOO]-

727.35350

278.4

[M+CH3COO]-

741.36915

274.1

[M+Na-2H]-

703.32997

262.5

[M]+

682.35475

275.5

[M]-

682.35585

275.5

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

Schembl5656343

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe