PubChemLite - Schembl2208984 (C20H24FN5O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1C)O)C(=O)NCC3=C(C=C(C=C3)F)C(=O)NC)C

InChI

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

InChIKey

IFCGWJYCQBDITM-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(methylcarbamoyl)phenyl]methyl]-3-hydroxy-8,9,9-trimethyl-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]+	418.18852	199.2
[M+Na]+	440.17046	207.6
[M-H]-	416.17396	201.0
[M+NH4]+	435.21506	207.7
[M+K]+	456.14440	202.9
[M+H-H2O]+	400.17850	188.8
[M+HCOO]-	462.17944	213.0
[M+CH3COO]-	476.19509	232.4
[M+Na-2H]-	438.15591	200.0
[M]+	417.18069	199.1
[M]-	417.18179	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.18852

199.2

[M+Na]+

440.17046

207.6

[M-H]-

416.17396

201.0

[M+NH4]+

435.21506

207.7

[M+K]+

456.14440

202.9

[M+H-H2O]+

400.17850

188.8

[M+HCOO]-

462.17944

213.0

[M+CH3COO]-

476.19509

232.4

[M+Na-2H]-

438.15591

200.0

[M]+

417.18069

199.1

[M]-

417.18179

199.1

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

Schembl2208984

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe