PubChemLite - ({[4-(2-{4-[2-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)acetamido]phenyl}diazen-1-yl)phenyl]carbamoyl}methyl)triethylazanium chloride (C26H31N6O4)

Structural Information

Molecular Formula

SMILES

CC[N+](CC)(CC)CC(=O)NC1=CC=C(C=C1)N=NC2=CC=C(C=C2)NC(=O)CN3C(=O)C=CC3=O

InChI

InChI=1S/C26H30N6O4/c1-4-32(5-2,6-3)18-24(34)28-20-9-13-22(14-10-20)30-29-21-11-7-19(8-12-21)27-23(33)17-31-25(35)15-16-26(31)36/h7-16H,4-6,17-18H2,1-3H3,(H-,27,28,29,30,33,34,35,36)/p+1

InChIKey

RCSRTHOZBPZINK-UHFFFAOYSA-O

Compound name

[2-[4-[[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium

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]+	492.24798	216.8
[M+Na]+	514.22992	218.4
[M-H]-	490.23342	228.7
[M+NH4]+	509.27452	223.9
[M+K]+	530.20386	210.2
[M+H-H2O]+	474.23796	207.5
[M+HCOO]-	536.23890	243.1
[M+CH3COO]-	550.25455	250.3
[M+Na-2H]-	512.21537	221.4
[M]+	491.24015	218.8
[M]-	491.24125	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.24798

216.8

[M+Na]+

514.22992

218.4

[M-H]-

490.23342

228.7

[M+NH4]+

509.27452

223.9

[M+K]+

530.20386

210.2

[M+H-H2O]+

474.23796

207.5

[M+HCOO]-

536.23890

243.1

[M+CH3COO]-

550.25455

250.3

[M+Na-2H]-

512.21537

221.4

[M]+

491.24015

218.8

[M]-

491.24125

218.8

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

({[4-(2-{4-[2-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)acetamido]phenyl}diazen-1-yl)phenyl]carbamoyl}methyl)triethylazanium chloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe