PubChemLite - Schembl2204844 (C20H20FN5O4)

Structural Information

Molecular Formula

SMILES

CC1C2=NC(=C(C(=O)N2CCN1CC3=COC=N3)O)C(=O)NCC4=CC=C(C=C4)F

InChI

InChI=1S/C20H20FN5O4/c1-12-18-24-16(19(28)22-8-13-2-4-14(21)5-3-13)17(27)20(29)26(18)7-6-25(12)9-15-10-30-11-23-15/h2-5,10-12,27H,6-9H2,1H3,(H,22,28)

InChIKey

XNBKXSAHMOZEOG-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9-methyl-8-(1,3-oxazol-4-ylmethyl)-4-oxo-7,9-dihydro-6H-pyrazino[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]+	414.15721	198.5
[M+Na]+	436.13915	206.8
[M-H]-	412.14265	202.8
[M+NH4]+	431.18375	203.7
[M+K]+	452.11309	201.5
[M+H-H2O]+	396.14719	186.3
[M+HCOO]-	458.14813	211.8
[M+CH3COO]-	472.16378	206.2
[M+Na-2H]-	434.12460	198.4
[M]+	413.14938	198.8
[M]-	413.15048	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.15721

198.5

[M+Na]+

436.13915

206.8

[M-H]-

412.14265

202.8

[M+NH4]+

431.18375

203.7

[M+K]+

452.11309

201.5

[M+H-H2O]+

396.14719

186.3

[M+HCOO]-

458.14813

211.8

[M+CH3COO]-

472.16378

206.2

[M+Na-2H]-

434.12460

198.4

[M]+

413.14938

198.8

[M]-

413.15048

198.8

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

Schembl2204844

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe