PubChemLite - Schembl11948743 (C29H25N7O4)

Structural Information

Molecular Formula

SMILES

CCN(CCCCN1C(=O)C2=CC=CC=C2C1=O)C3=CC(=C(C=C3)N=NC4=C(C=C(C=C4C#N)[N+](=O)[O-])C#N)C

InChI

InChI=1S/C29H25N7O4/c1-3-34(12-6-7-13-35-28(37)24-8-4-5-9-25(24)29(35)38)22-10-11-26(19(2)14-22)32-33-27-20(17-30)15-23(36(39)40)16-21(27)18-31/h4-5,8-11,14-16H,3,6-7,12-13H2,1-2H3

InChIKey

XJUYZNGIWRYGIG-UHFFFAOYSA-N

Compound name

2-[[4-[4-(1,3-dioxoisoindol-2-yl)butyl-ethylamino]-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile

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]+	536.20408	233.9
[M+Na]+	558.18602	240.5
[M-H]-	534.18952	239.1
[M+NH4]+	553.23062	236.6
[M+K]+	574.15996	229.9
[M+H-H2O]+	518.19406	216.5
[M+HCOO]-	580.19500	245.8
[M+CH3COO]-	594.21065	264.0
[M+Na-2H]-	556.17147	230.2
[M]+	535.19625	226.7
[M]-	535.19735	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.20408

233.9

[M+Na]+

558.18602

240.5

[M-H]-

534.18952

239.1

[M+NH4]+

553.23062

236.6

[M+K]+

574.15996

229.9

[M+H-H2O]+

518.19406

216.5

[M+HCOO]-

580.19500

245.8

[M+CH3COO]-

594.21065

264.0

[M+Na-2H]-

556.17147

230.2

[M]+

535.19625

226.7

[M]-

535.19735

226.7

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

Schembl11948743

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe