PubChemLite - Schembl2896911 (C20H25FN4O4)

Structural Information

Molecular Formula

SMILES

CC(C)N1C(=O)C(=C2C(=O)N(CC(N2C1=O)CCNC)CC3=CC=C(C=C3)F)O

InChI

InChI=1S/C20H25FN4O4/c1-12(2)24-19(28)17(26)16-18(27)23(10-13-4-6-14(21)7-5-13)11-15(8-9-22-3)25(16)20(24)29/h4-7,12,15,22,26H,8-11H2,1-3H3

InChIKey

YRRGTCTXHMLZMY-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methyl]-9-hydroxy-4-[2-(methylamino)ethyl]-7-propan-2-yl-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]+	405.19325	198.4
[M+Na]+	427.17519	207.5
[M-H]-	403.17869	199.9
[M+NH4]+	422.21979	205.8
[M+K]+	443.14913	201.5
[M+H-H2O]+	387.18323	187.3
[M+HCOO]-	449.18417	211.8
[M+CH3COO]-	463.19982	229.3
[M+Na-2H]-	425.16064	197.1
[M]+	404.18542	199.5
[M]-	404.18652	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.19325

198.4

[M+Na]+

427.17519

207.5

[M-H]-

403.17869

199.9

[M+NH4]+

422.21979

205.8

[M+K]+

443.14913

201.5

[M+H-H2O]+

387.18323

187.3

[M+HCOO]-

449.18417

211.8

[M+CH3COO]-

463.19982

229.3

[M+Na-2H]-

425.16064

197.1

[M]+

404.18542

199.5

[M]-

404.18652

199.5

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

Schembl2896911

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe