PubChemLite - Schembl2898698 (C27H31FN4O4)

Structural Information

Molecular Formula

SMILES

CC(C)N1C(=O)C(=C2C(=O)N(CC(N2C1=O)CCN(C)CC3=CC=CC=C3)CC4=CC=C(C=C4)F)O

InChI

InChI=1S/C27H31FN4O4/c1-18(2)31-26(35)24(33)23-25(34)30(16-20-9-11-21(28)12-10-20)17-22(32(23)27(31)36)13-14-29(3)15-19-7-5-4-6-8-19/h4-12,18,22,33H,13-17H2,1-3H3

InChIKey

ZFDIUPJNUCUUMW-UHFFFAOYSA-N

Compound name

4-[2-[benzyl(methyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-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]+	495.24022	223.5
[M+Na]+	517.22216	230.4
[M-H]-	493.22566	228.6
[M+NH4]+	512.26676	226.8
[M+K]+	533.19610	224.0
[M+H-H2O]+	477.23020	209.6
[M+HCOO]-	539.23114	236.0
[M+CH3COO]-	553.24679	248.7
[M+Na-2H]-	515.20761	220.4
[M]+	494.23239	225.2
[M]-	494.23349	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.24022

223.5

[M+Na]+

517.22216

230.4

[M-H]-

493.22566

228.6

[M+NH4]+

512.26676

226.8

[M+K]+

533.19610

224.0

[M+H-H2O]+

477.23020

209.6

[M+HCOO]-

539.23114

236.0

[M+CH3COO]-

553.24679

248.7

[M+Na-2H]-

515.20761

220.4

[M]+

494.23239

225.2

[M]-

494.23349

225.2

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

Schembl2898698

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe