PubChemLite - Schembl5209740 (C30H26N2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC3=C(C=C2)OCCC(=C3)C(=O)NC4=CC=C(C=C4)CC5=CC=CC=[N+]5[O-]

InChI

InChI=1S/C30H26N2O3/c1-21-5-9-23(10-6-21)24-11-14-29-26(19-24)20-25(15-17-35-29)30(33)31-27-12-7-22(8-13-27)18-28-4-2-3-16-32(28)34/h2-14,16,19-20H,15,17-18H2,1H3,(H,31,33)

InChIKey

AAJVFXCVZCCVIK-UHFFFAOYSA-N

Compound name

7-(4-methylphenyl)-N-[4-[(1-oxidopyridin-1-ium-2-yl)methyl]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]+	463.20162	222.4
[M+Na]+	485.18356	225.5
[M-H]-	461.18706	233.7
[M+NH4]+	480.22816	226.1
[M+K]+	501.15750	220.1
[M+H-H2O]+	445.19160	215.4
[M+HCOO]-	507.19254	238.1
[M+CH3COO]-	521.20819	228.1
[M+Na-2H]-	483.16901	225.1
[M]+	462.19379	216.8
[M]-	462.19489	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.20162

222.4

[M+Na]+

485.18356

225.5

[M-H]-

461.18706

233.7

[M+NH4]+

480.22816

226.1

[M+K]+

501.15750

220.1

[M+H-H2O]+

445.19160

215.4

[M+HCOO]-

507.19254

238.1

[M+CH3COO]-

521.20819

228.1

[M+Na-2H]-

483.16901

225.1

[M]+

462.19379

216.8

[M]-

462.19489

216.8

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

Schembl5209740

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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