PubChemLite - 4-amino-n-[4-[6-[(4-aminobenzoyl)amino]-1h-benzimidazol-2-yl]phenyl]benzamide (C27H22N6O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)NC(=O)C4=CC=C(C=C4)N)NC(=O)C5=CC=C(C=C5)N

InChI

InChI=1S/C27H22N6O2/c28-19-7-1-17(2-8-19)26(34)30-21-11-5-16(6-12-21)25-32-23-14-13-22(15-24(23)33-25)31-27(35)18-3-9-20(29)10-4-18/h1-15H,28-29H2,(H,30,34)(H,31,35)(H,32,33)

InChIKey

WKJURPXEWJJWGJ-UHFFFAOYSA-N

Compound name

4-amino-N-[4-[6-[(4-aminobenzoyl)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]+	463.18770	205.6
[M+Na]+	485.16964	211.1
[M-H]-	461.17314	215.6
[M+NH4]+	480.21424	210.8
[M+K]+	501.14358	203.5
[M+H-H2O]+	445.17768	194.1
[M+HCOO]-	507.17862	227.1
[M+CH3COO]-	521.19427	212.9
[M+Na-2H]-	483.15509	208.7
[M]+	462.17987	202.1
[M]-	462.18097	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.18770

205.6

[M+Na]+

485.16964

211.1

[M-H]-

461.17314

215.6

[M+NH4]+

480.21424

210.8

[M+K]+

501.14358

203.5

[M+H-H2O]+

445.17768

194.1

[M+HCOO]-

507.17862

227.1

[M+CH3COO]-

521.19427

212.9

[M+Na-2H]-

483.15509

208.7

[M]+

462.17987

202.1

[M]-

462.18097

202.1

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

4-amino-n-[4-[6-[(4-aminobenzoyl)amino]-1h-benzimidazol-2-yl]phenyl]benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe