PubChemLite - Oprea1_221674 (C31H26N6O4)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)NC(=O)C5=CC=C(C=C5)NC(=O)C

InChI

InChI=1S/C31H26N6O4/c1-18(38)32-23-11-5-21(6-12-23)30(40)34-25-9-3-20(4-10-25)29-36-27-16-15-26(17-28(27)37-29)35-31(41)22-7-13-24(14-8-22)33-19(2)39/h3-17H,1-2H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,37)

InChIKey

XCJFXAJBLZXSFH-UHFFFAOYSA-N

Compound name

4-acetamido-N-[4-[6-[(4-acetamidobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]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]+	547.20882	225.9
[M+Na]+	569.19076	228.4
[M-H]-	545.19426	236.3
[M+NH4]+	564.23536	227.5
[M+K]+	585.16470	223.1
[M+H-H2O]+	529.19880	213.7
[M+HCOO]-	591.19974	245.8
[M+CH3COO]-	605.21539	231.3
[M+Na-2H]-	567.17621	227.4
[M]+	546.20099	225.3
[M]-	546.20209	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.20882

225.9

[M+Na]+

569.19076

228.4

[M-H]-

545.19426

236.3

[M+NH4]+

564.23536

227.5

[M+K]+

585.16470

223.1

[M+H-H2O]+

529.19880

213.7

[M+HCOO]-

591.19974

245.8

[M+CH3COO]-

605.21539

231.3

[M+Na-2H]-

567.17621

227.4

[M]+

546.20099

225.3

[M]-

546.20209

225.3

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

Oprea1_221674

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe