PubChemLite - Schembl2206648 (C24H27FN6O4)

Structural Information

Molecular Formula

SMILES

CN1C=CC(=N1)CN2CCN3C(=O)C(=C(N=C3C24CCOCC4)C(=O)NCC5=CC=C(C=C5)F)O

InChI

InChI=1S/C24H27FN6O4/c1-29-9-6-18(28-29)15-30-10-11-31-22(34)20(32)19(27-23(31)24(30)7-12-35-13-8-24)21(33)26-14-16-2-4-17(25)5-3-16/h2-6,9,32H,7-8,10-15H2,1H3,(H,26,33)

InChIKey

FCYPNYZIYPFURY-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-9,4'-oxane]-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]+	483.21508	216.5
[M+Na]+	505.19702	222.9
[M-H]-	481.20052	220.6
[M+NH4]+	500.24162	219.2
[M+K]+	521.17096	216.8
[M+H-H2O]+	465.20506	202.2
[M+HCOO]-	527.20600	223.8
[M+CH3COO]-	541.22165	221.5
[M+Na-2H]-	503.18247	215.2
[M]+	482.20725	212.9
[M]-	482.20835	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.21508

216.5

[M+Na]+

505.19702

222.9

[M-H]-

481.20052

220.6

[M+NH4]+

500.24162

219.2

[M+K]+

521.17096

216.8

[M+H-H2O]+

465.20506

202.2

[M+HCOO]-

527.20600

223.8

[M+CH3COO]-

541.22165

221.5

[M+Na-2H]-

503.18247

215.2

[M]+

482.20725

212.9

[M]-

482.20835

212.9

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

Schembl2206648

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe