PubChemLite - Cvt-6883 (C21H21F3N6O2)

Structural Information

Molecular Formula

SMILES

CCCN1C(=O)C2=C(N=C(N2)C3=CN(N=C3)CC4=CC(=CC=C4)C(F)(F)F)N(C1=O)CC

InChI

InChI=1S/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27)

InChIKey

KOYXXLLNCXWUNF-UHFFFAOYSA-N

Compound name

3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione

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]+	447.17510	207.9
[M+Na]+	469.15704	221.0
[M-H]-	445.16054	208.6
[M+NH4]+	464.20164	213.5
[M+K]+	485.13098	211.5
[M+H-H2O]+	429.16508	194.8
[M+HCOO]-	491.16602	219.8
[M+CH3COO]-	505.18167	215.6
[M+Na-2H]-	467.14249	205.6
[M]+	446.16727	210.3
[M]-	446.16837	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.17510

207.9

[M+Na]+

469.15704

221.0

[M-H]-

445.16054

208.6

[M+NH4]+

464.20164

213.5

[M+K]+

485.13098

211.5

[M+H-H2O]+

429.16508

194.8

[M+HCOO]-

491.16602

219.8

[M+CH3COO]-

505.18167

215.6

[M+Na-2H]-

467.14249

205.6

[M]+

446.16727

210.3

[M]-

446.16837

210.3

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

Cvt-6883

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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