PubChemLite - Chembl550108 (C20H24FN5O4)

Structural Information

Molecular Formula

SMILES

CCNC(=O)N1CCN2C(=O)C(=C(N=C2C1(C)C)C(=O)NCC3=CC=C(C=C3)F)O

InChI

InChI=1S/C20H24FN5O4/c1-4-22-19(30)26-10-9-25-17(29)15(27)14(24-18(25)20(26,2)3)16(28)23-11-12-5-7-13(21)8-6-12/h5-8,27H,4,9-11H2,1-3H3,(H,22,30)(H,23,28)

InChIKey

UQGLWKQYJVYZSD-UHFFFAOYSA-N

Compound name

8-N-ethyl-2-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2,8-dicarboxamide

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]+	418.18852	199.0
[M+Na]+	440.17046	206.5
[M-H]-	416.17396	200.4
[M+NH4]+	435.21506	207.2
[M+K]+	456.14440	201.8
[M+H-H2O]+	400.17850	188.3
[M+HCOO]-	462.17944	212.8
[M+CH3COO]-	476.19509	230.4
[M+Na-2H]-	438.15591	200.5
[M]+	417.18069	198.4
[M]-	417.18179	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.18852

199.0

[M+Na]+

440.17046

206.5

[M-H]-

416.17396

200.4

[M+NH4]+

435.21506

207.2

[M+K]+

456.14440

201.8

[M+H-H2O]+

400.17850

188.3

[M+HCOO]-

462.17944

212.8

[M+CH3COO]-

476.19509

230.4

[M+Na-2H]-

438.15591

200.5

[M]+

417.18069

198.4

[M]-

417.18179

198.4

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

Chembl550108

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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