PubChemLite - Chembl551808 (C21H26FN5O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1CC(=O)N(C)C)O)C(=O)NCC3=CC=C(C=C3)F)C

InChI

InChI=1S/C21H26FN5O4/c1-21(2)20-24-16(18(30)23-11-13-5-7-14(22)8-6-13)17(29)19(31)27(20)10-9-26(21)12-15(28)25(3)4/h5-8,29H,9-12H2,1-4H3,(H,23,30)

InChIKey

QZYVIMAWFFTYBC-UHFFFAOYSA-N

Compound name

8-[2-(dimethylamino)-2-oxoethyl]-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]+	432.20415	202.0
[M+Na]+	454.18609	209.0
[M-H]-	430.18959	204.6
[M+NH4]+	449.23069	210.1
[M+K]+	470.16003	205.5
[M+H-H2O]+	414.19413	191.1
[M+HCOO]-	476.19507	216.0
[M+CH3COO]-	490.21072	236.9
[M+Na-2H]-	452.17154	202.4
[M]+	431.19632	203.0
[M]-	431.19742	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.20415

202.0

[M+Na]+

454.18609

209.0

[M-H]-

430.18959

204.6

[M+NH4]+

449.23069

210.1

[M+K]+

470.16003

205.5

[M+H-H2O]+

414.19413

191.1

[M+HCOO]-

476.19507

216.0

[M+CH3COO]-

490.21072

236.9

[M+Na-2H]-

452.17154

202.4

[M]+

431.19632

203.0

[M]-

431.19742

203.0

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

Chembl551808

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe