PubChemLite - Schembl2240518 (C24H25FN4O4)

Structural Information

Molecular Formula

SMILES

CN1CCN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C1COCC4=CC=CC=C4

InChI

InChI=1S/C24H25FN4O4/c1-28-11-12-29-22(19(28)15-33-14-17-5-3-2-4-6-17)27-20(21(30)24(29)32)23(31)26-13-16-7-9-18(25)10-8-16/h2-10,19,30H,11-15H2,1H3,(H,26,31)

InChIKey

NKBLTLJNNGVIPE-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methyl-4-oxo-9-(phenylmethoxymethyl)-7,9-dihydro-6H-pyrazino[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]+	453.19325	210.1
[M+Na]+	475.17519	216.3
[M-H]-	451.17869	213.7
[M+NH4]+	470.21979	214.1
[M+K]+	491.14913	209.5
[M+H-H2O]+	435.18323	196.4
[M+HCOO]-	497.18417	223.1
[M+CH3COO]-	511.19982	234.3
[M+Na-2H]-	473.16064	210.8
[M]+	452.18542	209.4
[M]-	452.18652	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.19325

210.1

[M+Na]+

475.17519

216.3

[M-H]-

451.17869

213.7

[M+NH4]+

470.21979

214.1

[M+K]+

491.14913

209.5

[M+H-H2O]+

435.18323

196.4

[M+HCOO]-

497.18417

223.1

[M+CH3COO]-

511.19982

234.3

[M+Na-2H]-

473.16064

210.8

[M]+

452.18542

209.4

[M]-

452.18652

209.4

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

Schembl2240518

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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