PubChemLite - Schembl2209452 (C20H24FN5O5)

Structural Information

Molecular Formula

SMILES

CN(C)CC1C2=NC(=C(C(=O)N2CCN1C(=O)OC)O)C(=O)NCC3=CC=C(C=C3)F

InChI

InChI=1S/C20H24FN5O5/c1-24(2)11-14-17-23-15(18(28)22-10-12-4-6-13(21)7-5-12)16(27)19(29)26(17)9-8-25(14)20(30)31-3/h4-7,14,27H,8-11H2,1-3H3,(H,22,28)

InChIKey

SYKHHKPTAMXSRS-UHFFFAOYSA-N

Compound name

methyl 9-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate

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]+	434.18343	201.6
[M+Na]+	456.16537	207.8
[M-H]-	432.16887	204.1
[M+NH4]+	451.20997	207.5
[M+K]+	472.13931	204.7
[M+H-H2O]+	416.17341	189.9
[M+HCOO]-	478.17435	216.0
[M+CH3COO]-	492.19000	236.2
[M+Na-2H]-	454.15082	201.3
[M]+	433.17560	203.1
[M]-	433.17670	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.18343

201.6

[M+Na]+

456.16537

207.8

[M-H]-

432.16887

204.1

[M+NH4]+

451.20997

207.5

[M+K]+

472.13931

204.7

[M+H-H2O]+

416.17341

189.9

[M+HCOO]-

478.17435

216.0

[M+CH3COO]-

492.19000

236.2

[M+Na-2H]-

454.15082

201.3

[M]+

433.17560

203.1

[M]-

433.17670

203.1

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

Schembl2209452

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe