PubChemLite - Schembl2899147 (C24H31FN4O4)

Structural Information

Molecular Formula

SMILES

CC1(CC(CC(N1C)(C)C)N2C(=O)C(=C3C(=O)N(CCN3C2=O)CC4=CC=C(C=C4)F)O)C

InChI

InChI=1S/C24H31FN4O4/c1-23(2)12-17(13-24(3,4)26(23)5)29-21(32)19(30)18-20(31)27(10-11-28(18)22(29)33)14-15-6-8-16(25)9-7-15/h6-9,17,30H,10-14H2,1-5H3

InChIKey

FJQXUAGQELSHOL-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(1,2,2,6,6-pentamethylpiperidin-4-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]+	459.24022	213.6
[M+Na]+	481.22216	224.1
[M-H]-	457.22566	216.8
[M+NH4]+	476.26676	221.5
[M+K]+	497.19610	217.6
[M+H-H2O]+	441.23020	200.9
[M+HCOO]-	503.23114	221.0
[M+CH3COO]-	517.24679	236.7
[M+Na-2H]-	479.20761	211.2
[M]+	458.23239	212.5
[M]-	458.23349	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.24022

213.6

[M+Na]+

481.22216

224.1

[M-H]-

457.22566

216.8

[M+NH4]+

476.26676

221.5

[M+K]+

497.19610

217.6

[M+H-H2O]+

441.23020

200.9

[M+HCOO]-

503.23114

221.0

[M+CH3COO]-

517.24679

236.7

[M+Na-2H]-

479.20761

211.2

[M]+

458.23239

212.5

[M]-

458.23349

212.5

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

Schembl2899147

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe