PubChemLite - Chembl552202 (C23H24FN5O3)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1CC3=CC=CC=N3)O)C(=O)NCC4=CC=C(C=C4)F)C

InChI

InChI=1S/C23H24FN5O3/c1-23(2)22-27-18(20(31)26-13-15-6-8-16(24)9-7-15)19(30)21(32)29(22)12-11-28(23)14-17-5-3-4-10-25-17/h3-10,30H,11-14H2,1-2H3,(H,26,31)

InChIKey

VQKMITXYEKFPGK-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(pyridin-2-ylmethyl)-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]+	438.19358	208.1
[M+Na]+	460.17552	216.3
[M-H]-	436.17902	211.0
[M+NH4]+	455.22012	213.6
[M+K]+	476.14946	208.9
[M+H-H2O]+	420.18356	194.4
[M+HCOO]-	482.18450	220.0
[M+CH3COO]-	496.20015	214.6
[M+Na-2H]-	458.16097	210.3
[M]+	437.18575	206.7
[M]-	437.18685	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.19358

208.1

[M+Na]+

460.17552

216.3

[M-H]-

436.17902

211.0

[M+NH4]+

455.22012

213.6

[M+K]+

476.14946

208.9

[M+H-H2O]+

420.18356

194.4

[M+HCOO]-

482.18450

220.0

[M+CH3COO]-

496.20015

214.6

[M+Na-2H]-

458.16097

210.3

[M]+

437.18575

206.7

[M]-

437.18685

206.7

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

Chembl552202

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe