PubChemLite - Chembl43227 (C30H22N6O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)NC(=O)/C=C/C(=O)NC4=CC=C(C=C4)C5=NC6=CC=CC=C6N5

InChI

InChI=1S/C30H22N6O2/c37-27(31-21-13-9-19(10-14-21)29-33-23-5-1-2-6-24(23)34-29)17-18-28(38)32-22-15-11-20(12-16-22)30-35-25-7-3-4-8-26(25)36-30/h1-18H,(H,31,37)(H,32,38)(H,33,34)(H,35,36)/b18-17+

InChIKey

JYBLTKUIHUUMBM-ISLYRVAYSA-N

Compound name

(E)-N,N'-bis[4-(1H-benzimidazol-2-yl)phenyl]but-2-enediamide

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]+	499.18770	212.0
[M+Na]+	521.16964	218.4
[M-H]-	497.17314	220.6
[M+NH4]+	516.21424	215.9
[M+K]+	537.14358	208.5
[M+H-H2O]+	481.17768	200.2
[M+HCOO]-	543.17862	229.5
[M+CH3COO]-	557.19427	218.4
[M+Na-2H]-	519.15509	215.0
[M]+	498.17987	211.4
[M]-	498.18097	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.18770

212.0

[M+Na]+

521.16964

218.4

[M-H]-

497.17314

220.6

[M+NH4]+

516.21424

215.9

[M+K]+

537.14358

208.5

[M+H-H2O]+

481.17768

200.2

[M+HCOO]-

543.17862

229.5

[M+CH3COO]-

557.19427

218.4

[M+Na-2H]-

519.15509

215.0

[M]+

498.17987

211.4

[M]-

498.18097

211.4

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

Chembl43227

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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