PubChemLite - Schembl7682497 (C30H26N2O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC3=C(C=C2)OCCC(=C3)C(=O)NC4=CC=C(C=C4)C(C5=CC=CC=[N+]5[O-])O

InChI

InChI=1S/C30H26N2O4/c1-20-5-7-21(8-6-20)23-11-14-28-25(18-23)19-24(15-17-36-28)30(34)31-26-12-9-22(10-13-26)29(33)27-4-2-3-16-32(27)35/h2-14,16,18-19,29,33H,15,17H2,1H3,(H,31,34)

InChIKey

VFUIWNCZBTXLPL-UHFFFAOYSA-N

Compound name

N-[4-[hydroxy-(1-oxidopyridin-1-ium-2-yl)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]+	479.19655	222.9
[M+Na]+	501.17849	224.9
[M-H]-	477.18199	233.2
[M+NH4]+	496.22309	225.2
[M+K]+	517.15243	220.6
[M+H-H2O]+	461.18653	216.3
[M+HCOO]-	523.18747	236.6
[M+CH3COO]-	537.20312	228.7
[M+Na-2H]-	499.16394	224.9
[M]+	478.18872	216.5
[M]-	478.18982	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.19655

222.9

[M+Na]+

501.17849

224.9

[M-H]-

477.18199

233.2

[M+NH4]+

496.22309

225.2

[M+K]+

517.15243

220.6

[M+H-H2O]+

461.18653

216.3

[M+HCOO]-

523.18747

236.6

[M+CH3COO]-

537.20312

228.7

[M+Na-2H]-

499.16394

224.9

[M]+

478.18872

216.5

[M]-

478.18982

216.5

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

Schembl7682497

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe