PubChemLite - 3-[2-[[3-[(4-hydroxyphenyl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzimidazol-1-yl]propanimidoyl azide (C25H22N8O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N=C(N2CCC(=N)N=[N+]=[N-])CN3C4=CC=CC=C4N(C3=O)CC5=CC=C(C=C5)O

InChI

InChI=1S/C25H22N8O2/c26-23(29-30-27)13-14-31-20-6-2-1-5-19(20)28-24(31)16-33-22-8-4-3-7-21(22)32(25(33)35)15-17-9-11-18(34)12-10-17/h1-12,26,34H,13-16H2

InChIKey

NAEMRQLSPXHTAD-UHFFFAOYSA-N

Compound name

3-[2-[[3-[(4-hydroxyphenyl)methyl]-2-oxobenzimidazol-1-yl]methyl]benzimidazol-1-yl]propanimidoyl azide

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]+	467.19386	207.8
[M+Na]+	489.17580	215.3
[M-H]-	465.17930	217.6
[M+NH4]+	484.22040	214.7
[M+K]+	505.14974	202.7
[M+H-H2O]+	449.18384	199.5
[M+HCOO]-	511.18478	233.2
[M+CH3COO]-	525.20043	238.0
[M+Na-2H]-	487.16125	215.8
[M]+	466.18603	209.7
[M]-	466.18713	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.19386

207.8

[M+Na]+

489.17580

215.3

[M-H]-

465.17930

217.6

[M+NH4]+

484.22040

214.7

[M+K]+

505.14974

202.7

[M+H-H2O]+

449.18384

199.5

[M+HCOO]-

511.18478

233.2

[M+CH3COO]-

525.20043

238.0

[M+Na-2H]-

487.16125

215.8

[M]+

466.18603

209.7

[M]-

466.18713

209.7

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

3-[2-[[3-[(4-hydroxyphenyl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzimidazol-1-yl]propanimidoyl azide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe