PubChemLite - Nsc100873 (C28H26N8O4)

Structural Information

Molecular Formula

SMILES

C1CN=C(N1)C2=CC(=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC(=CC(=C4)C(=O)N)C5=NCCN5)C(=O)N

InChI

InChI=1S/C28H26N8O4/c29-23(37)17-9-19(25-31-5-6-32-25)13-21(11-17)35-27(39)15-1-2-16(4-3-15)28(40)36-22-12-18(24(30)38)10-20(14-22)26-33-7-8-34-26/h1-4,9-14H,5-8H2,(H2,29,37)(H2,30,38)(H,31,32)(H,33,34)(H,35,39)(H,36,40)

InChIKey

FNXIZGCMHLSQBQ-UHFFFAOYSA-N

Compound name

1-N,4-N-bis[3-carbamoyl-5-(4,5-dihydro-1H-imidazol-2-yl)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]+	539.21498	214.6
[M+Na]+	561.19692	214.7
[M-H]-	537.20042	223.6
[M+NH4]+	556.24152	213.4
[M+K]+	577.17086	209.4
[M+H-H2O]+	521.20496	203.0
[M+HCOO]-	583.20590	229.1
[M+CH3COO]-	597.22155	218.5
[M+Na-2H]-	559.18237	210.7
[M]+	538.20715	206.9
[M]-	538.20825	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.21498

214.6

[M+Na]+

561.19692

214.7

[M-H]-

537.20042

223.6

[M+NH4]+

556.24152

213.4

[M+K]+

577.17086

209.4

[M+H-H2O]+

521.20496

203.0

[M+HCOO]-

583.20590

229.1

[M+CH3COO]-

597.22155

218.5

[M+Na-2H]-

559.18237

210.7

[M]+

538.20715

206.9

[M]-

538.20825

206.9

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

Nsc100873

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe