PubChemLite - Einecs 277-873-1 (C25H21N7O5)

Structural Information

Molecular Formula

SMILES

CC(=O)C(C(=O)NC1=CC2=C(C=C1)NC(=O)N2)N=NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)N

InChI

InChI=1S/C25H21N7O5/c1-13(33)21(24(36)28-18-10-11-19-20(12-18)30-25(37)29-19)32-31-17-8-4-15(5-9-17)23(35)27-16-6-2-14(3-7-16)22(26)34/h2-12,21H,1H3,(H2,26,34)(H,27,35)(H,28,36)(H2,29,30,37)

InChIKey

PXMLTVJEYHGPEH-UHFFFAOYSA-N

Compound name

4-[[4-[[1,3-dioxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]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]+	500.16771	211.0
[M+Na]+	522.14965	213.8
[M-H]-	498.15315	219.7
[M+NH4]+	517.19425	214.7
[M+K]+	538.12359	210.8
[M+H-H2O]+	482.15769	199.8
[M+HCOO]-	544.15863	233.4
[M+CH3COO]-	558.17428	253.6
[M+Na-2H]-	520.13510	213.0
[M]+	499.15988	210.3
[M]-	499.16098	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.16771

211.0

[M+Na]+

522.14965

213.8

[M-H]-

498.15315

219.7

[M+NH4]+

517.19425

214.7

[M+K]+

538.12359

210.8

[M+H-H2O]+

482.15769

199.8

[M+HCOO]-

544.15863

233.4

[M+CH3COO]-

558.17428

253.6

[M+Na-2H]-

520.13510

213.0

[M]+

499.15988

210.3

[M]-

499.16098

210.3

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

Einecs 277-873-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe