PubChemLite - Schembl2209827 (C22H23FN6O3)

Structural Information

Molecular Formula

SMILES

CN1C=CC(=N1)CN2CCN3C(=O)C(=C(N=C3C24CC4)C(=O)NCC5=CC=C(C=C5)F)O

InChI

InChI=1S/C22H23FN6O3/c1-27-9-6-16(26-27)13-28-10-11-29-20(32)18(30)17(25-21(29)22(28)7-8-22)19(31)24-12-14-2-4-15(23)5-3-14/h2-6,9,30H,7-8,10-13H2,1H3,(H,24,31)

InChIKey

NXVYEHSAABGFST-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-8-[(1-methylpyrazol-3-yl)methyl]-4-oxospiro[6,7-dihydropyrazino[1,2-a]pyrimidine-9,1'-cyclopropane]-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]+	439.18886	215.1
[M+Na]+	461.17080	225.7
[M-H]-	437.17430	219.5
[M+NH4]+	456.21540	217.2
[M+K]+	477.14474	216.5
[M+H-H2O]+	421.17884	203.6
[M+HCOO]-	483.17978	227.3
[M+CH3COO]-	497.19543	221.2
[M+Na-2H]-	459.15625	214.4
[M]+	438.18103	216.5
[M]-	438.18213	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.18886

215.1

[M+Na]+

461.17080

225.7

[M-H]-

437.17430

219.5

[M+NH4]+

456.21540

217.2

[M+K]+

477.14474

216.5

[M+H-H2O]+

421.17884

203.6

[M+HCOO]-

483.17978

227.3

[M+CH3COO]-

497.19543

221.2

[M+Na-2H]-

459.15625

214.4

[M]+

438.18103

216.5

[M]-

438.18213

216.5

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

Schembl2209827

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe