PubChemLite - Schembl5209605 (C30H32N2O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC3=C(C=C2)OCCC(=C3)C(=O)NC4=CC=C(C=C4)CN5CCCCC5

InChI

InChI=1S/C30H32N2O2/c1-22-5-9-24(10-6-22)25-11-14-29-27(19-25)20-26(15-18-34-29)30(33)31-28-12-7-23(8-13-28)21-32-16-3-2-4-17-32/h5-14,19-20H,2-4,15-18,21H2,1H3,(H,31,33)

InChIKey

WZUYUPYTOVFWGG-UHFFFAOYSA-N

Compound name

7-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]-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]+	453.25365	216.4
[M+Na]+	475.23559	218.0
[M-H]-	451.23909	227.8
[M+NH4]+	470.28019	221.5
[M+K]+	491.20953	216.8
[M+H-H2O]+	435.24363	205.3
[M+HCOO]-	497.24457	229.6
[M+CH3COO]-	511.26022	222.2
[M+Na-2H]-	473.22104	215.9
[M]+	452.24582	209.0
[M]-	452.24692	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.25365

216.4

[M+Na]+

475.23559

218.0

[M-H]-

451.23909

227.8

[M+NH4]+

470.28019

221.5

[M+K]+

491.20953

216.8

[M+H-H2O]+

435.24363

205.3

[M+HCOO]-

497.24457

229.6

[M+CH3COO]-

511.26022

222.2

[M+Na-2H]-

473.22104

215.9

[M]+

452.24582

209.0

[M]-

452.24692

209.0

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

Schembl5209605

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe