PubChemLite - Schembl2203689 (C18H19FN4O5)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C1CO

InChI

InChI=1S/C18H19FN4O5/c1-10(25)22-6-7-23-16(13(22)9-24)21-14(15(26)18(23)28)17(27)20-8-11-2-4-12(19)5-3-11/h2-5,13,24,26H,6-9H2,1H3,(H,20,27)

InChIKey

GKXSABAPMVEPIZ-UHFFFAOYSA-N

Compound name

8-acetyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-9-(hydroxymethyl)-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]+	391.14122	190.3
[M+Na]+	413.12316	197.7
[M-H]-	389.12666	190.4
[M+NH4]+	408.16776	197.0
[M+K]+	429.09710	192.7
[M+H-H2O]+	373.13120	179.6
[M+HCOO]-	435.13214	202.4
[M+CH3COO]-	449.14779	220.5
[M+Na-2H]-	411.10861	190.4
[M]+	390.13339	188.9
[M]-	390.13449	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.14122

190.3

[M+Na]+

413.12316

197.7

[M-H]-

389.12666

190.4

[M+NH4]+

408.16776

197.0

[M+K]+

429.09710

192.7

[M+H-H2O]+

373.13120

179.6

[M+HCOO]-

435.13214

202.4

[M+CH3COO]-

449.14779

220.5

[M+Na-2H]-

411.10861

190.4

[M]+

390.13339

188.9

[M]-

390.13449

188.9

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

Schembl2203689

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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