PubChemLite - Chembl3249588 (C42H70N4)

Structural Information

Molecular Formula

SMILES

CCCCCCCN(CCCCCCC)CC1=CC2=C(C=C1)N=C3C=CC(=CC3=N2)CN(CCCCCCC)CCCCCCC

InChI

InChI=1S/C42H70N4/c1-5-9-13-17-21-29-45(30-22-18-14-10-6-2)35-37-25-27-39-41(33-37)44-42-34-38(26-28-40(42)43-39)36-46(31-23-19-15-11-7-3)32-24-20-16-12-8-4/h25-28,33-34H,5-24,29-32,35-36H2,1-4H3

InChIKey

XXALCDOIXBPAIK-UHFFFAOYSA-N

Compound name

N-[[8-[(diheptylamino)methyl]phenazin-2-yl]methyl]-N-heptylheptan-1-amine

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]+	631.56734	277.5
[M+Na]+	653.54928	274.6
[M-H]-	629.55278	277.4
[M+NH4]+	648.59388	278.6
[M+K]+	669.52322	265.7
[M+H-H2O]+	613.55732	262.0
[M+HCOO]-	675.55826	291.2
[M+CH3COO]-	689.57391	286.6
[M+Na-2H]-	651.53473	272.4
[M]+	630.55951	289.8
[M]-	630.56061	289.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.56734

277.5

[M+Na]+

653.54928

274.6

[M-H]-

629.55278

277.4

[M+NH4]+

648.59388

278.6

[M+K]+

669.52322

265.7

[M+H-H2O]+

613.55732

262.0

[M+HCOO]-

675.55826

291.2

[M+CH3COO]-

689.57391

286.6

[M+Na-2H]-

651.53473

272.4

[M]+

630.55951

289.8

[M]-

630.56061

289.8

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

Chembl3249588

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe