PubChemLite - Chembl551401 (C23H32FN5O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1CCN2C(=O)C(=C(N=C2C1(C)C)C(=O)NCC3=CC=C(C=C3)F)O

InChI

InChI=1S/C23H32FN5O3/c1-5-27(6-2)11-12-28-13-14-29-21(32)19(30)18(26-22(29)23(28,3)4)20(31)25-15-16-7-9-17(24)10-8-16/h7-10,30H,5-6,11-15H2,1-4H3,(H,25,31)

InChIKey

SNEKHSBOTJOLDR-UHFFFAOYSA-N

Compound name

8-[2-(diethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide

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]+	446.25621	209.6
[M+Na]+	468.23815	215.9
[M-H]-	444.24165	211.6
[M+NH4]+	463.28275	217.4
[M+K]+	484.21209	211.1
[M+H-H2O]+	428.24619	197.9
[M+HCOO]-	490.24713	223.5
[M+CH3COO]-	504.26278	240.8
[M+Na-2H]-	466.22360	209.8
[M]+	445.24838	211.1
[M]-	445.24948	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.25621

209.6

[M+Na]+

468.23815

215.9

[M-H]-

444.24165

211.6

[M+NH4]+

463.28275

217.4

[M+K]+

484.21209

211.1

[M+H-H2O]+

428.24619

197.9

[M+HCOO]-

490.24713

223.5

[M+CH3COO]-

504.26278

240.8

[M+Na-2H]-

466.22360

209.8

[M]+

445.24838

211.1

[M]-

445.24948

211.1

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

Chembl551401

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe