PubChemLite - Chembl552176 (C22H24FN5O4)

Structural Information

Molecular Formula

SMILES

CC1=NOC(=C1)CN2CCN3C(=O)C(=C(N=C3C2(C)C)C(=O)NCC4=CC=C(C=C4)F)O

InChI

InChI=1S/C22H24FN5O4/c1-13-10-16(32-26-13)12-27-8-9-28-20(31)18(29)17(25-21(28)22(27,2)3)19(30)24-11-14-4-6-15(23)7-5-14/h4-7,10,29H,8-9,11-12H2,1-3H3,(H,24,30)

InChIKey

HQRFQEVXZILSAU-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxo-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]+	442.18852	207.0
[M+Na]+	464.17046	216.3
[M-H]-	440.17396	211.6
[M+NH4]+	459.21506	213.4
[M+K]+	480.14440	211.1
[M+H-H2O]+	424.17850	195.0
[M+HCOO]-	486.17944	219.5
[M+CH3COO]-	500.19509	214.7
[M+Na-2H]-	462.15591	206.5
[M]+	441.18069	208.8
[M]-	441.18179	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.18852

207.0

[M+Na]+

464.17046

216.3

[M-H]-

440.17396

211.6

[M+NH4]+

459.21506

213.4

[M+K]+

480.14440

211.1

[M+H-H2O]+

424.17850

195.0

[M+HCOO]-

486.17944

219.5

[M+CH3COO]-

500.19509

214.7

[M+Na-2H]-

462.15591

206.5

[M]+

441.18069

208.8

[M]-

441.18179

208.8

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

Chembl552176

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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