PubChemLite - Ec 420-950-3 (C45H49N9O)

Structural Information

Molecular Formula

SMILES

CCN(CC[N+]1=CC=CC=C1)C2=CC(=C(C=C2)N=NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)N=NC5=C(C=C(C=C5)N(CC)CC[N+]6=CC=CC=C6)C)C

InChI

InChI=1S/C45H48N9O/c1-5-53(31-29-51-25-9-7-10-26-51)41-21-23-43(35(3)33-41)49-47-39-15-13-37(14-16-39)45(55)46-38-17-19-40(20-18-38)48-50-44-24-22-42(34-36(44)4)54(6-2)32-30-52-27-11-8-12-28-52/h7-28,33-34H,5-6,29-32H2,1-4H3/q+1/p+1

InChIKey

JTACVDIOVVUURN-UHFFFAOYSA-O

Compound name

4-[[4-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]-2-methylphenyl]diazenyl]-N-[4-[[4-[ethyl(2-pyridin-1-ium-1-ylethyl)amino]-2-methylphenyl]diazenyl]phenyl]benzamide

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]+	732.41328	285.3
[M+Na]+	754.39522	281.3
[M-H]-	730.39872	303.7
[M+NH4]+	749.43982	277.9
[M+K]+	770.36916	265.7
[M+H-H2O]+	714.40326	268.7
[M+HCOO]-	776.40420	309.6
[M+CH3COO]-	790.41985	297.2
[M+Na-2H]-	752.38067	291.4
[M]+	731.40545	286.2
[M]-	731.40655	286.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

732.41328

285.3

[M+Na]+

754.39522

281.3

[M-H]-

730.39872

303.7

[M+NH4]+

749.43982

277.9

[M+K]+

770.36916

265.7

[M+H-H2O]+

714.40326

268.7

[M+HCOO]-

776.40420

309.6

[M+CH3COO]-

790.41985

297.2

[M+Na-2H]-

752.38067

291.4

[M]+

731.40545

286.2

[M]-

731.40655

286.2

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

Ec 420-950-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe