PubChemLite - Chembl299764 (C24H22N8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1C2=NC3=C(N2)C=C(C=C3)C(=N)N)C)C4=NC5=C(N4)C=C(C=C5)C(=N)N

InChI

InChI=1S/C24H22N8/c1-11-7-16(24-30-18-6-4-14(22(27)28)10-20(18)32-24)12(2)8-15(11)23-29-17-5-3-13(21(25)26)9-19(17)31-23/h3-10H,1-2H3,(H3,25,26)(H3,27,28)(H,29,31)(H,30,32)

InChIKey

GCYKCMGBNQHZEZ-UHFFFAOYSA-N

Compound name

2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2,5-dimethylphenyl]-3H-benzimidazole-5-carboximidamide

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]+	423.20403	199.2
[M+Na]+	445.18597	208.6
[M-H]-	421.18947	205.9
[M+NH4]+	440.23057	207.1
[M+K]+	461.15991	199.1
[M+H-H2O]+	405.19401	189.9
[M+HCOO]-	467.19495	218.4
[M+CH3COO]-	481.21060	207.3
[M+Na-2H]-	443.17142	200.6
[M]+	422.19620	196.7
[M]-	422.19730	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.20403

199.2

[M+Na]+

445.18597

208.6

[M-H]-

421.18947

205.9

[M+NH4]+

440.23057

207.1

[M+K]+

461.15991

199.1

[M+H-H2O]+

405.19401

189.9

[M+HCOO]-

467.19495

218.4

[M+CH3COO]-

481.21060

207.3

[M+Na-2H]-

443.17142

200.6

[M]+

422.19620

196.7

[M]-

422.19730

196.7

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

Chembl299764

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe