PubChemLite - Chembl564212 (C21H24FN5O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1C(=O)C(=O)N(C)C)O)C(=O)NCC3=CC=C(C=C3)F)C

InChI

InChI=1S/C21H24FN5O5/c1-21(2)20-24-14(16(29)23-11-12-5-7-13(22)8-6-12)15(28)17(30)26(20)9-10-27(21)19(32)18(31)25(3)4/h5-8,28H,9-11H2,1-4H3,(H,23,29)

InChIKey

CHOCCPQSILUIBA-UHFFFAOYSA-N

Compound name

8-[2-(dimethylamino)-2-oxoacetyl]-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]+	446.18343	202.7
[M+Na]+	468.16537	209.6
[M-H]-	444.16887	205.5
[M+NH4]+	463.20997	210.1
[M+K]+	484.13931	207.1
[M+H-H2O]+	428.17341	192.2
[M+HCOO]-	490.17435	216.1
[M+CH3COO]-	504.19000	238.3
[M+Na-2H]-	466.15082	202.5
[M]+	445.17560	203.7
[M]-	445.17670	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.18343

202.7

[M+Na]+

468.16537

209.6

[M-H]-

444.16887

205.5

[M+NH4]+

463.20997

210.1

[M+K]+

484.13931

207.1

[M+H-H2O]+

428.17341

192.2

[M+HCOO]-

490.17435

216.1

[M+CH3COO]-

504.19000

238.3

[M+Na-2H]-

466.15082

202.5

[M]+

445.17560

203.7

[M]-

445.17670

203.7

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

Chembl564212

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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