PubChemLite - Chembl552264 (C22H25FN6O3)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1CC3=NN(C=C3)C)O)C(=O)NCC4=CC=C(C=C4)F)C

InChI

InChI=1S/C22H25FN6O3/c1-22(2)21-25-17(19(31)24-12-14-4-6-15(23)7-5-14)18(30)20(32)29(21)11-10-28(22)13-16-8-9-27(3)26-16/h4-9,30H,10-13H2,1-3H3,(H,24,31)

InChIKey

PRHMKGKKUARNFW-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(1-methylpyrazol-3-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]+	441.20448	207.4
[M+Na]+	463.18642	216.7
[M-H]-	439.18992	210.1
[M+NH4]+	458.23102	213.8
[M+K]+	479.16036	209.5
[M+H-H2O]+	423.19446	194.9
[M+HCOO]-	485.19540	219.4
[M+CH3COO]-	499.21105	214.4
[M+Na-2H]-	461.17187	206.5
[M]+	440.19665	207.7
[M]-	440.19775	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.20448

207.4

[M+Na]+

463.18642

216.7

[M-H]-

439.18992

210.1

[M+NH4]+

458.23102

213.8

[M+K]+

479.16036

209.5

[M+H-H2O]+

423.19446

194.9

[M+HCOO]-

485.19540

219.4

[M+CH3COO]-

499.21105

214.4

[M+Na-2H]-

461.17187

206.5

[M]+

440.19665

207.7

[M]-

440.19775

207.7

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

Chembl552264

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe