PubChemLite - Schembl5207949 (C31H36N2O2)

Structural Information

Molecular Formula

SMILES

CCC(CC)N(C)CC1=CC=C(C=C1)NC(=O)C2=CC3=C(C=CC(=C3)C4=CC=C(C=C4)C)OCC2

InChI

InChI=1S/C31H36N2O2/c1-5-29(6-2)33(4)21-23-9-14-28(15-10-23)32-31(34)26-17-18-35-30-16-13-25(19-27(30)20-26)24-11-7-22(3)8-12-24/h7-16,19-20,29H,5-6,17-18,21H2,1-4H3,(H,32,34)

InChIKey

YEVUVGMQTBIWJK-UHFFFAOYSA-N

Compound name

N-[4-[[methyl(pentan-3-yl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-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]+	469.28496	222.3
[M+Na]+	491.26690	223.9
[M-H]-	467.27040	234.2
[M+NH4]+	486.31150	229.2
[M+K]+	507.24084	225.5
[M+H-H2O]+	451.27494	212.9
[M+HCOO]-	513.27588	239.9
[M+CH3COO]-	527.29153	246.4
[M+Na-2H]-	489.25235	220.9
[M]+	468.27713	221.4
[M]-	468.27823	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.28496

222.3

[M+Na]+

491.26690

223.9

[M-H]-

467.27040

234.2

[M+NH4]+

486.31150

229.2

[M+K]+

507.24084

225.5

[M+H-H2O]+

451.27494

212.9

[M+HCOO]-

513.27588

239.9

[M+CH3COO]-

527.29153

246.4

[M+Na-2H]-

489.25235

220.9

[M]+

468.27713

221.4

[M]-

468.27823

221.4

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

Schembl5207949

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe