PubChemLite - Schembl2900361 (C23H29FN4O5)

Structural Information

Molecular Formula

SMILES

CC(C)(CN1CCOCC1)CN2C(=O)C(=C3C(=O)N(CCN3C2=O)CC4=CC=C(C=C4)F)O

InChI

InChI=1S/C23H29FN4O5/c1-23(2,14-25-9-11-33-12-10-25)15-28-21(31)19(29)18-20(30)26(7-8-27(18)22(28)32)13-16-3-5-17(24)6-4-16/h3-6,29H,7-15H2,1-2H3

InChIKey

HMVMEXGATMMPJZ-UHFFFAOYSA-N

Compound name

7-(2,2-dimethyl-3-morpholin-4-ylpropyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

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]+	461.21948	216.7
[M+Na]+	483.20142	223.1
[M-H]-	459.20492	219.2
[M+NH4]+	478.24602	218.1
[M+K]+	499.17536	217.7
[M+H-H2O]+	443.20946	203.2
[M+HCOO]-	505.21040	222.0
[M+CH3COO]-	519.22605	233.9
[M+Na-2H]-	481.18687	215.7
[M]+	460.21165	214.5
[M]-	460.21275	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.21948

216.7

[M+Na]+

483.20142

223.1

[M-H]-

459.20492

219.2

[M+NH4]+

478.24602

218.1

[M+K]+

499.17536

217.7

[M+H-H2O]+

443.20946

203.2

[M+HCOO]-

505.21040

222.0

[M+CH3COO]-

519.22605

233.9

[M+Na-2H]-

481.18687

215.7

[M]+

460.21165

214.5

[M]-

460.21275

214.5

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

Schembl2900361

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe