PubChemLite - N,n'-dipentyl-3,4,9,10-perylenedicarboximide (C34H30N2O4)

Structural Information

Molecular Formula

SMILES

CCCCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)CCCCC)C1=O

InChI

InChI=1S/C34H30N2O4/c1-3-5-7-17-35-31(37)23-13-9-19-21-11-15-25-30-26(34(40)36(33(25)39)18-8-6-4-2)16-12-22(28(21)30)20-10-14-24(32(35)38)29(23)27(19)20/h9-16H,3-8,17-18H2,1-2H3

InChIKey

JNZZCMNXYAOLTO-UHFFFAOYSA-N

Compound name

7,18-dipentyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-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]+	531.22788	238.0
[M+Na]+	553.20982	244.9
[M-H]-	529.21332	239.8
[M+NH4]+	548.25442	246.3
[M+K]+	569.18376	236.6
[M+H-H2O]+	513.21786	221.9
[M+HCOO]-	575.21880	243.5
[M+CH3COO]-	589.23445	242.1
[M+Na-2H]-	551.19527	239.5
[M]+	530.22005	246.1
[M]-	530.22115	246.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.22788

238.0

[M+Na]+

553.20982

244.9

[M-H]-

529.21332

239.8

[M+NH4]+

548.25442

246.3

[M+K]+

569.18376

236.6

[M+H-H2O]+

513.21786

221.9

[M+HCOO]-

575.21880

243.5

[M+CH3COO]-

589.23445

242.1

[M+Na-2H]-

551.19527

239.5

[M]+

530.22005

246.1

[M]-

530.22115

246.1

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

N,n'-dipentyl-3,4,9,10-perylenedicarboximide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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