PubChemLite - Schembl2897893 (C23H22FN5O5)

Structural Information

Molecular Formula

SMILES

C1CN2C(=C(C(=O)N(C2=O)C3=CN=C(C=C3)N4CCOCC4)O)C(=O)N1CC5=CC=C(C=C5)F

InChI

InChI=1S/C23H22FN5O5/c24-16-3-1-15(2-4-16)14-27-7-8-28-19(21(27)31)20(30)22(32)29(23(28)33)17-5-6-18(25-13-17)26-9-11-34-12-10-26/h1-6,13,30H,7-12,14H2

InChIKey

SSHOQSHZGMOAMF-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(6-morpholin-4-ylpyridin-3-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]+	468.16778	218.0
[M+Na]+	490.14972	225.9
[M-H]-	466.15322	222.6
[M+NH4]+	485.19432	217.0
[M+K]+	506.12366	218.9
[M+H-H2O]+	450.15776	201.8
[M+HCOO]-	512.15870	224.3
[M+CH3COO]-	526.17435	222.9
[M+Na-2H]-	488.13517	216.7
[M]+	467.15995	214.2
[M]-	467.16105	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.16778

218.0

[M+Na]+

490.14972

225.9

[M-H]-

466.15322

222.6

[M+NH4]+

485.19432

217.0

[M+K]+

506.12366

218.9

[M+H-H2O]+

450.15776

201.8

[M+HCOO]-

512.15870

224.3

[M+CH3COO]-

526.17435

222.9

[M+Na-2H]-

488.13517

216.7

[M]+

467.15995

214.2

[M]-

467.16105

214.2

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

Schembl2897893

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe