PubChemLite - Chembl560185 (C24H31FN6O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1CC(=O)N3CCN(CC3)C)O)C(=O)NCC4=CC=C(C=C4)F)C

InChI

InChI=1S/C24H31FN6O4/c1-24(2)23-27-19(21(34)26-14-16-4-6-17(25)7-5-16)20(33)22(35)31(23)13-12-30(24)15-18(32)29-10-8-28(3)9-11-29/h4-7,33H,8-15H2,1-3H3,(H,26,34)

InChIKey

SDTFNZLHIZHKSU-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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]+	487.24635	220.9
[M+Na]+	509.22829	226.3
[M-H]-	485.23179	221.5
[M+NH4]+	504.27289	222.9
[M+K]+	525.20223	220.0
[M+H-H2O]+	469.23633	207.2
[M+HCOO]-	531.23727	226.2
[M+CH3COO]-	545.25292	241.6
[M+Na-2H]-	507.21374	218.4
[M]+	486.23852	216.8
[M]-	486.23962	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.24635

220.9

[M+Na]+

509.22829

226.3

[M-H]-

485.23179

221.5

[M+NH4]+

504.27289

222.9

[M+K]+

525.20223

220.0

[M+H-H2O]+

469.23633

207.2

[M+HCOO]-

531.23727

226.2

[M+CH3COO]-

545.25292

241.6

[M+Na-2H]-

507.21374

218.4

[M]+

486.23852

216.8

[M]-

486.23962

216.8

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

Chembl560185

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe