PubChemLite - Chembl556894 (C21H24FN7O3)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1CC3=CN(N=N3)C)O)C(=O)NCC4=CC=C(C=C4)F)C

InChI

InChI=1S/C21H24FN7O3/c1-21(2)20-24-16(18(31)23-10-13-4-6-14(22)7-5-13)17(30)19(32)29(20)9-8-28(21)12-15-11-27(3)26-25-15/h4-7,11,30H,8-10,12H2,1-3H3,(H,23,31)

InChIKey

UQNGYUIYLKHANY-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(1-methyltriazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-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]+	442.19975	207.7
[M+Na]+	464.18169	217.4
[M-H]-	440.18519	209.4
[M+NH4]+	459.22629	212.7
[M+K]+	480.15563	210.1
[M+H-H2O]+	424.18973	194.8
[M+HCOO]-	486.19067	218.6
[M+CH3COO]-	500.20632	214.3
[M+Na-2H]-	462.16714	207.3
[M]+	441.19192	208.1
[M]-	441.19302	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.19975

207.7

[M+Na]+

464.18169

217.4

[M-H]-

440.18519

209.4

[M+NH4]+

459.22629

212.7

[M+K]+

480.15563

210.1

[M+H-H2O]+

424.18973

194.8

[M+HCOO]-

486.19067

218.6

[M+CH3COO]-

500.20632

214.3

[M+Na-2H]-

462.16714

207.3

[M]+

441.19192

208.1

[M]-

441.19302

208.1

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

Chembl556894

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe