PubChemLite - Chembl562327 (C19H21FN4O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1CC(=O)O)O)C(=O)NCC3=CC=C(C=C3)F)C

InChI

InChI=1S/C19H21FN4O5/c1-19(2)18-22-14(16(28)21-9-11-3-5-12(20)6-4-11)15(27)17(29)24(18)8-7-23(19)10-13(25)26/h3-6,27H,7-10H2,1-2H3,(H,21,28)(H,25,26)

InChIKey

ZVONYKPATJUXSO-UHFFFAOYSA-N

Compound name

2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidin-8-yl]acetic acid

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]+	405.15688	193.5
[M+Na]+	427.13882	201.5
[M-H]-	403.14232	193.7
[M+NH4]+	422.18342	201.6
[M+K]+	443.11276	196.8
[M+H-H2O]+	387.14686	183.3
[M+HCOO]-	449.14780	205.2
[M+CH3COO]-	463.16345	223.6
[M+Na-2H]-	425.12427	194.5
[M]+	404.14905	193.0
[M]-	404.15015	193.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.15688

193.5

[M+Na]+

427.13882

201.5

[M-H]-

403.14232

193.7

[M+NH4]+

422.18342

201.6

[M+K]+

443.11276

196.8

[M+H-H2O]+

387.14686

183.3

[M+HCOO]-

449.14780

205.2

[M+CH3COO]-

463.16345

223.6

[M+Na-2H]-

425.12427

194.5

[M]+

404.14905

193.0

[M]-

404.15015

193.0

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

Chembl562327

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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