PubChemLite - 39230-20-1 (C27H27N7O3)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C(C=CC(=C1)N(CCC#N)CCOC(=O)C)N=NC2=CC=C(C=C2)N=NC3=CC=CC=C3

InChI

InChI=1S/C27H27N7O3/c1-20(35)29-27-19-25(34(16-6-15-28)17-18-37-21(2)36)13-14-26(27)33-32-24-11-9-23(10-12-24)31-30-22-7-4-3-5-8-22/h3-5,7-14,19H,6,16-18H2,1-2H3,(H,29,35)

InChIKey

KZGOZVGZLGDUKQ-UHFFFAOYSA-N

Compound name

2-[3-acetamido-N-(2-cyanoethyl)-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]ethyl acetate

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]+	498.22481	229.4
[M+Na]+	520.20675	232.9
[M-H]-	496.21025	240.2
[M+NH4]+	515.25135	234.8
[M+K]+	536.18069	229.9
[M+H-H2O]+	480.21479	209.1
[M+HCOO]-	542.21573	255.8
[M+CH3COO]-	556.23138	269.4
[M+Na-2H]-	518.19220	230.4
[M]+	497.21698	228.4
[M]-	497.21808	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.22481

229.4

[M+Na]+

520.20675

232.9

[M-H]-

496.21025

240.2

[M+NH4]+

515.25135

234.8

[M+K]+

536.18069

229.9

[M+H-H2O]+

480.21479

209.1

[M+HCOO]-

542.21573

255.8

[M+CH3COO]-

556.23138

269.4

[M+Na-2H]-

518.19220

230.4

[M]+

497.21698

228.4

[M]-

497.21808

228.4

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

39230-20-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe