PubChemLite - 17785-94-3 (C28H26N7O3)

Structural Information

Molecular Formula

SMILES

C[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC(=N)N

InChI

InChI=1S/C28H25N7O3/c1-35-16-2-3-24(17-35)33-27(38)20-8-10-21(11-9-20)31-25(36)18-4-6-19(7-5-18)26(37)32-22-12-14-23(15-13-22)34-28(29)30/h2-17H,1H3,(H6-,29,30,31,32,33,34,36,37,38)/p+1

InChIKey

WLYGFDRUSMNNGO-UHFFFAOYSA-O

Compound name

4-N-(4-carbamimidamidophenyl)-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide

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]+	509.21700	219.2
[M+Na]+	531.19894	219.1
[M-H]-	507.20244	229.6
[M+NH4]+	526.24354	220.2
[M+K]+	547.17288	209.1
[M+H-H2O]+	491.20698	208.7
[M+HCOO]-	553.20792	241.7
[M+CH3COO]-	567.22357	250.5
[M+Na-2H]-	529.18439	223.8
[M]+	508.20917	212.6
[M]-	508.21027	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.21700

219.2

[M+Na]+

531.19894

219.1

[M-H]-

507.20244

229.6

[M+NH4]+

526.24354

220.2

[M+K]+

547.17288

209.1

[M+H-H2O]+

491.20698

208.7

[M+HCOO]-

553.20792

241.7

[M+CH3COO]-

567.22357

250.5

[M+Na-2H]-

529.18439

223.8

[M]+

508.20917

212.6

[M]-

508.21027

212.6

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

17785-94-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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