PubChemLite - Einecs 258-467-3 (C31H23N3O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC(CN2C(=O)C3=C(C4=C(C(=C3C2=O)N)C(=O)C5=CC=CC=C5C4=O)N)C6=CC=CC=C6

InChI

InChI=1S/C31H23N3O4/c32-26-22-23(29(36)21-14-8-7-13-20(21)28(22)35)27(33)25-24(26)30(37)34(31(25)38)16-19(18-11-5-2-6-12-18)15-17-9-3-1-4-10-17/h1-14,19H,15-16,32-33H2

InChIKey

XJZVJDLFBCQWIK-UHFFFAOYSA-N

Compound name

4,11-diamino-2-(2,3-diphenylpropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone

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]+	502.17613	224.4
[M+Na]+	524.15807	235.3
[M-H]-	500.16157	236.3
[M+NH4]+	519.20267	233.0
[M+K]+	540.13201	227.5
[M+H-H2O]+	484.16611	212.7
[M+HCOO]-	546.16705	245.1
[M+CH3COO]-	560.18270	233.1
[M+Na-2H]-	522.14352	225.3
[M]+	501.16830	228.8
[M]-	501.16940	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.17613

224.4

[M+Na]+

524.15807

235.3

[M-H]-

500.16157

236.3

[M+NH4]+

519.20267

233.0

[M+K]+

540.13201

227.5

[M+H-H2O]+

484.16611

212.7

[M+HCOO]-

546.16705

245.1

[M+CH3COO]-

560.18270

233.1

[M+Na-2H]-

522.14352

225.3

[M]+

501.16830

228.8

[M]-

501.16940

228.8

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

Einecs 258-467-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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