PubChemLite - Schembl3028774 (C40H48N4O4S)

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=NC=CS6

InChI

InChI=1S/C40H48N4O4S/c1-3-4-20-46-23-24-48-37-12-7-31(8-13-37)32-9-14-38-34(26-32)27-33(15-19-44(38)29-39-41-18-25-49-39)40(45)42-35-10-5-30(6-11-35)28-43(2)36-16-21-47-22-17-36/h5-14,18,25-27,36H,3-4,15-17,19-24,28-29H2,1-2H3,(H,42,45)

InChIKey

IONQSUKVKYDNEY-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(1,3-thiazol-2-ylmethyl)-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]+	681.34688	267.7
[M+Na]+	703.32882	265.3
[M-H]-	679.33232	280.7
[M+NH4]+	698.37342	264.6
[M+K]+	719.30276	265.6
[M+H-H2O]+	663.33686	254.6
[M+HCOO]-	725.33780	275.7
[M+CH3COO]-	739.35345	269.0
[M+Na-2H]-	701.31427	261.2
[M]+	680.33905	267.3
[M]-	680.34015	267.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.34688

267.7

[M+Na]+

703.32882

265.3

[M-H]-

679.33232

280.7

[M+NH4]+

698.37342

264.6

[M+K]+

719.30276

265.6

[M+H-H2O]+

663.33686

254.6

[M+HCOO]-

725.33780

275.7

[M+CH3COO]-

739.35345

269.0

[M+Na-2H]-

701.31427

261.2

[M]+

680.33905

267.3

[M]-

680.34015

267.3

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

Schembl3028774

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe