PubChemLite - Schembl2204198 (C23H23FN4O4)

Structural Information

Molecular Formula

SMILES

C1CN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C(N1)COCC4=CC=CC=C4

InChI

InChI=1S/C23H23FN4O4/c24-17-8-6-15(7-9-17)12-26-22(30)19-20(29)23(31)28-11-10-25-18(21(28)27-19)14-32-13-16-4-2-1-3-5-16/h1-9,18,25,29H,10-14H2,(H,26,30)

InChIKey

WKJYOJPQSYIDEO-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydropyrazino[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]+	439.17760	203.9
[M+Na]+	461.15954	209.3
[M-H]-	437.16304	206.1
[M+NH4]+	456.20414	207.6
[M+K]+	477.13348	201.9
[M+H-H2O]+	421.16758	190.7
[M+HCOO]-	483.16852	215.9
[M+CH3COO]-	497.18417	209.7
[M+Na-2H]-	459.14499	205.7
[M]+	438.16977	200.9
[M]-	438.17087	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.17760

203.9

[M+Na]+

461.15954

209.3

[M-H]-

437.16304

206.1

[M+NH4]+

456.20414

207.6

[M+K]+

477.13348

201.9

[M+H-H2O]+

421.16758

190.7

[M+HCOO]-

483.16852

215.9

[M+CH3COO]-

497.18417

209.7

[M+Na-2H]-

459.14499

205.7

[M]+

438.16977

200.9

[M]-

438.17087

200.9

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

Schembl2204198

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe