PubChemLite - Nsc625848 (C18H14N8O4)

Structural Information

Molecular Formula

SMILES

C1CC1C(=O)CC2=NC3=NN=C(N3C2=O)C4=NN=C5N4C(=O)C(=N5)CC(=O)C6CC6

InChI

InChI=1S/C18H14N8O4/c27-11(7-1-2-7)5-9-15(29)25-13(21-23-17(25)19-9)14-22-24-18-20-10(16(30)26(14)18)6-12(28)8-3-4-8/h7-8H,1-6H2

InChIKey

PMGKQCNQRFUNSS-UHFFFAOYSA-N

Compound name

6-(2-cyclopropyl-2-oxoethyl)-3-[6-(2-cyclopropyl-2-oxoethyl)-5-oxoimidazo[2,1-c][1,2,4]triazol-3-yl]imidazo[2,1-c][1,2,4]triazol-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]+	407.12108	225.4
[M+Na]+	429.10302	236.6
[M-H]-	405.10652	231.5
[M+NH4]+	424.14762	224.5
[M+K]+	445.07696	226.7
[M+H-H2O]+	389.11106	219.8
[M+HCOO]-	451.11200	237.7
[M+CH3COO]-	465.12765	230.1
[M+Na-2H]-	427.08847	214.5
[M]+	406.11325	233.7
[M]-	406.11435	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.12108

225.4

[M+Na]+

429.10302

236.6

[M-H]-

405.10652

231.5

[M+NH4]+

424.14762

224.5

[M+K]+

445.07696

226.7

[M+H-H2O]+

389.11106

219.8

[M+HCOO]-

451.11200

237.7

[M+CH3COO]-

465.12765

230.1

[M+Na-2H]-

427.08847

214.5

[M]+

406.11325

233.7

[M]-

406.11435

233.7

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

Nsc625848

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe