PubChemLite - Vit-2763 (C21H21FN6O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)NC(=N2)CCNCCC3=NC(=CO3)C(=O)NCC4=C(C=CC=N4)F

InChI

InChI=1S/C21H21FN6O2/c22-14-4-3-9-24-17(14)12-25-21(29)18-13-30-20(28-18)8-11-23-10-7-19-26-15-5-1-2-6-16(15)27-19/h1-6,9,13,23H,7-8,10-12H2,(H,25,29)(H,26,27)

InChIKey

KNYVRFXIVWUGBZ-UHFFFAOYSA-N

Compound name

2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoropyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide

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]+	409.17828	191.8
[M+Na]+	431.16022	198.9
[M-H]-	407.16372	196.5
[M+NH4]+	426.20482	198.6
[M+K]+	447.13416	192.8
[M+H-H2O]+	391.16826	179.8
[M+HCOO]-	453.16920	210.7
[M+CH3COO]-	467.18485	200.1
[M+Na-2H]-	429.14567	194.6
[M]+	408.17045	193.8
[M]-	408.17155	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.17828

191.8

[M+Na]+

431.16022

198.9

[M-H]-

407.16372

196.5

[M+NH4]+

426.20482

198.6

[M+K]+

447.13416

192.8

[M+H-H2O]+

391.16826

179.8

[M+HCOO]-

453.16920

210.7

[M+CH3COO]-

467.18485

200.1

[M+Na-2H]-

429.14567

194.6

[M]+

408.17045

193.8

[M]-

408.17155

193.8

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

Vit-2763

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe