PubChemLite - Chembl560265 (C21H28FN5O3)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1CCN(C)C)O)C(=O)NCC3=CC=C(C=C3)F)C

InChI

InChI=1S/C21H28FN5O3/c1-21(2)20-24-16(18(29)23-13-14-5-7-15(22)8-6-14)17(28)19(30)27(20)12-11-26(21)10-9-25(3)4/h5-8,28H,9-13H2,1-4H3,(H,23,29)

InChIKey

LGHZRCSNSUMFTO-UHFFFAOYSA-N

Compound name

8-[2-(dimethylamino)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]+	418.22490	201.1
[M+Na]+	440.20684	208.4
[M-H]-	416.21034	203.5
[M+NH4]+	435.25144	210.0
[M+K]+	456.18078	203.9
[M+H-H2O]+	400.21488	189.8
[M+HCOO]-	462.21582	215.7
[M+CH3COO]-	476.23147	235.0
[M+Na-2H]-	438.19229	202.2
[M]+	417.21707	202.0
[M]-	417.21817	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.22490

201.1

[M+Na]+

440.20684

208.4

[M-H]-

416.21034

203.5

[M+NH4]+

435.25144

210.0

[M+K]+

456.18078

203.9

[M+H-H2O]+

400.21488

189.8

[M+HCOO]-

462.21582

215.7

[M+CH3COO]-

476.23147

235.0

[M+Na-2H]-

438.19229

202.2

[M]+

417.21707

202.0

[M]-

417.21817

202.0

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

Chembl560265

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe