2h-benzimidazol-2-one, 1-[[1-[3-(4,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)propyl]-1h-benzimidazol-2-yl]methyl]-1,3-dihydro-3-(1-methylethyl)- (C23H24N6O3)

Structural Information

Molecular Formula

SMILES

CC(C)N1C2=CC=CC=C2N(C1=O)CC3=NC4=CC=CC=C4N3CCCC5=NOC(=O)N5

InChI

InChI=1S/C23H24N6O3/c1-15(2)29-19-11-6-5-10-18(19)28(23(29)31)14-21-24-16-8-3-4-9-17(16)27(21)13-7-12-20-25-22(30)32-26-20/h3-6,8-11,15H,7,12-14H2,1-2H3,(H,25,26,30)

InChIKey

VUHQYIJLWRMAPP-UHFFFAOYSA-N

Compound name

3-[3-[2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]propyl]-4H-1,2,4-oxadiazol-5-one

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]+	433.198256	203.2
[M+Na]+	455.180198	215.3
[M-H]-	431.183704	209.9
[M+NH4]+	450.224803	210.4
[M+K]+	471.154138	208.9
[M+H-H2O]+	415.188240	193.3
[M+HCOO]-	477.189181	219.5
[M+CH3COO]-	491.204831	212.5
[M+Na-2H]-	453.165646	200.4
[M]+	432.19043142	211.7
[M]-	432.19152858	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.198256

203.2

[M+Na]+

455.180198

215.3

[M-H]-

431.183704

209.9

[M+NH4]+

450.224803

210.4

[M+K]+

471.154138

208.9

[M+H-H2O]+

415.188240

193.3

[M+HCOO]-

477.189181

219.5

[M+CH3COO]-

491.204831

212.5

[M+Na-2H]-

453.165646

200.4

[M]+

432.19043142

211.7

[M]-

432.19152858

211.7

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

2h-benzimidazol-2-one, 1-[[1-[3-(4,5-dihydro-5-oxo-1,2,4-oxadiazol-3-yl)propyl]-1h-benzimidazol-2-yl]methyl]-1,3-dihydro-3-(1-methylethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe