Ns00044588 (C62H92N6)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)C1=CC=C(C=C1)N(C2=CC=C(C=C2)N(CCCC)CCCC)C3=CC=C(C=C3)[N+](=C4C=CC(=[N+](CCCC)CCCC)C=C4)C5=CC=C(C=C5)N(CCCC)CCCC

InChI

InChI=1S/C62H92N6/c1-9-17-45-63(46-18-10-2)53-25-33-57(34-26-53)67(58-35-27-54(28-36-58)64(47-19-11-3)48-20-12-4)61-41-43-62(44-42-61)68(59-37-29-55(30-38-59)65(49-21-13-5)50-22-14-6)60-39-31-56(32-40-60)66(51-23-15-7)52-24-16-8/h25-44H,9-24,45-52H2,1-8H3/q+2

InChIKey

PJAISPWWYPSXQO-UHFFFAOYSA-N

Compound name

dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium

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]+	921.745616	350.8
[M+Na]+	943.727558	336.9
[M-H]-	919.731064	363.9
[M+NH4]+	938.772163	338.6
[M+K]+	959.701498	320.9
[M+H-H2O]+	903.735600	334.2
[M+HCOO]-	965.736541	365.9
[M+CH3COO]-	979.752191	335.6
[M+Na-2H]-	941.713006	340.0
[M]+	920.73779142	354.8
[M]-	920.73888858	354.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

921.745616

350.8

[M+Na]+

943.727558

336.9

[M-H]-

919.731064

363.9

[M+NH4]+

938.772163

338.6

[M+K]+

959.701498

320.9

[M+H-H2O]+

903.735600

334.2

[M+HCOO]-

965.736541

365.9

[M+CH3COO]-

979.752191

335.6

[M+Na-2H]-

941.713006

340.0

[M]+

920.73779142

354.8

[M]-

920.73888858

354.8

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

Ns00044588

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe