PubChemLite - Schembl5210643 (C29H32N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H32N2O3/c1-21-4-8-23(9-5-21)24-10-13-28-26(18-24)19-25(14-17-34-28)29(33)30-27-11-6-22(7-12-27)20-31(2)15-3-16-32/h4-13,18-19,32H,3,14-17,20H2,1-2H3,(H,30,33)

InChIKey

HGCJVPAPLMMKKV-UHFFFAOYSA-N

Compound name

N-[4-[[3-hydroxypropyl(methyl)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]+	457.24858	216.9
[M+Na]+	479.23052	219.1
[M-H]-	455.23402	227.9
[M+NH4]+	474.27512	223.6
[M+K]+	495.20446	220.6
[M+H-H2O]+	439.23856	207.8
[M+HCOO]-	501.23950	234.9
[M+CH3COO]-	515.25515	223.9
[M+Na-2H]-	477.21597	217.4
[M]+	456.24075	215.7
[M]-	456.24185	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.24858

216.9

[M+Na]+

479.23052

219.1

[M-H]-

455.23402

227.9

[M+NH4]+

474.27512

223.6

[M+K]+

495.20446

220.6

[M+H-H2O]+

439.23856

207.8

[M+HCOO]-

501.23950

234.9

[M+CH3COO]-

515.25515

223.9

[M+Na-2H]-

477.21597

217.4

[M]+

456.24075

215.7

[M]-

456.24185

215.7

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

Schembl5210643

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe