PubChemLite - Schembl2900483 (C24H29FN4O5)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)(CN2C(=O)C(=C3C(=O)N(CCN3C2=O)CC4=CC=C(C=C4)F)O)N5CCOCC5

InChI

InChI=1S/C24H29FN4O5/c25-18-5-3-17(4-6-18)15-26-9-10-28-19(21(26)31)20(30)22(32)29(23(28)33)16-24(7-1-2-8-24)27-11-13-34-14-12-27/h3-6,30H,1-2,7-16H2

InChIKey

IDQFVGOVVIJSMO-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1-morpholin-4-ylcyclopentyl)methyl]-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]+	473.21948	214.7
[M+Na]+	495.20142	220.5
[M-H]-	471.20492	220.2
[M+NH4]+	490.24602	218.8
[M+K]+	511.17536	214.9
[M+H-H2O]+	455.20946	200.8
[M+HCOO]-	517.21040	220.7
[M+CH3COO]-	531.22605	219.9
[M+Na-2H]-	493.18687	210.3
[M]+	472.21165	209.3
[M]-	472.21275	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.21948

214.7

[M+Na]+

495.20142

220.5

[M-H]-

471.20492

220.2

[M+NH4]+

490.24602

218.8

[M+K]+

511.17536

214.9

[M+H-H2O]+

455.20946

200.8

[M+HCOO]-

517.21040

220.7

[M+CH3COO]-

531.22605

219.9

[M+Na-2H]-

493.18687

210.3

[M]+

472.21165

209.3

[M]-

472.21275

209.3

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

Schembl2900483

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe