PubChemLite - Chembl551325 (C24H26FN5O3)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1CCC3=CC=CC=N3)O)C(=O)NCC4=CC=C(C=C4)F)C

InChI

InChI=1S/C24H26FN5O3/c1-24(2)23-28-19(21(32)27-15-16-6-8-17(25)9-7-16)20(31)22(33)30(23)14-13-29(24)12-10-18-5-3-4-11-26-18/h3-9,11,31H,10,12-15H2,1-2H3,(H,27,32)

InChIKey

GAMTZJAHNULQKC-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2-pyridin-2-ylethyl)-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]+	452.20925	212.2
[M+Na]+	474.19119	219.9
[M-H]-	450.19469	214.9
[M+NH4]+	469.23579	217.1
[M+K]+	490.16513	212.3
[M+H-H2O]+	434.19923	198.3
[M+HCOO]-	496.20017	223.8
[M+CH3COO]-	510.21582	218.2
[M+Na-2H]-	472.17664	213.9
[M]+	451.20142	211.1
[M]-	451.20252	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.20925

212.2

[M+Na]+

474.19119

219.9

[M-H]-

450.19469

214.9

[M+NH4]+

469.23579

217.1

[M+K]+

490.16513

212.3

[M+H-H2O]+

434.19923

198.3

[M+HCOO]-

496.20017

223.8

[M+CH3COO]-

510.21582

218.2

[M+Na-2H]-

472.17664

213.9

[M]+

451.20142

211.1

[M]-

451.20252

211.1

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

Chembl551325

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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