PubChemLite - Chembl3249589 (C46H78N4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCN(CCCCCCCC)CC1=CC2=C(C=C1)N=C3C=CC(=CC3=N2)CN(CCCCCCCC)CCCCCCCC

InChI

InChI=1S/C46H78N4/c1-5-9-13-17-21-25-33-49(34-26-22-18-14-10-6-2)39-41-29-31-43-45(37-41)48-46-38-42(30-32-44(46)47-43)40-50(35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32,37-38H,5-28,33-36,39-40H2,1-4H3

InChIKey

HDYLKAJGYXSTOU-UHFFFAOYSA-N

Compound name

N-[[8-[(dioctylamino)methyl]phenazin-2-yl]methyl]-N-octyloctan-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]+	687.62988	293.7
[M+Na]+	709.61182	288.9
[M-H]-	685.61532	292.6
[M+NH4]+	704.65642	292.3
[M+K]+	725.58576	279.2
[M+H-H2O]+	669.61986	277.4
[M+HCOO]-	731.62080	305.9
[M+CH3COO]-	745.63645	297.4
[M+Na-2H]-	707.59727	286.6
[M]+	686.62205	307.1
[M]-	686.62315	307.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

687.62988

293.7

[M+Na]+

709.61182

288.9

[M-H]-

685.61532

292.6

[M+NH4]+

704.65642

292.3

[M+K]+

725.58576

279.2

[M+H-H2O]+

669.61986

277.4

[M+HCOO]-

731.62080

305.9

[M+CH3COO]-

745.63645

297.4

[M+Na-2H]-

707.59727

286.6

[M]+

686.62205

307.1

[M]-

686.62315

307.1

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

Chembl3249589

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe