PubChemLite - Schembl2897900 (C26H27FN4O5)

Structural Information

Molecular Formula

SMILES

C1CN2C(=C(C(=O)N(C2=O)CC3COCCN3CC4=CC=CC=C4)O)C(=O)N1CC5=CC=C(C=C5)F

InChI

InChI=1S/C26H27FN4O5/c27-20-8-6-19(7-9-20)15-29-10-11-30-22(24(29)33)23(32)25(34)31(26(30)35)16-21-17-36-13-12-28(21)14-18-4-2-1-3-5-18/h1-9,21,32H,10-17H2

InChIKey

YOWVQVDBLSPWBU-UHFFFAOYSA-N

Compound name

7-[(4-benzylmorpholin-3-yl)methyl]-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]+	495.20381	225.1
[M+Na]+	517.18575	231.6
[M-H]-	493.18925	230.5
[M+NH4]+	512.23035	224.3
[M+K]+	533.15969	224.7
[M+H-H2O]+	477.19379	208.9
[M+HCOO]-	539.19473	231.8
[M+CH3COO]-	553.21038	229.6
[M+Na-2H]-	515.17120	222.5
[M]+	494.19598	221.7
[M]-	494.19708	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.20381

225.1

[M+Na]+

517.18575

231.6

[M-H]-

493.18925

230.5

[M+NH4]+

512.23035

224.3

[M+K]+

533.15969

224.7

[M+H-H2O]+

477.19379

208.9

[M+HCOO]-

539.19473

231.8

[M+CH3COO]-

553.21038

229.6

[M+Na-2H]-

515.17120

222.5

[M]+

494.19598

221.7

[M]-

494.19708

221.7

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

Schembl2897900

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe