PubChemLite - Schembl2899665 (C26H22FN3O4)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=CC2=CC=CC=C21)N3C(=O)C(=C4C(=O)N(CCN4C3=O)CC5=CC=C(C=C5)F)O

InChI

InChI=1S/C26H22FN3O4/c1-16(20-8-4-6-18-5-2-3-7-21(18)20)30-25(33)23(31)22-24(32)28(13-14-29(22)26(30)34)15-17-9-11-19(27)12-10-17/h2-12,16,31H,13-15H2,1H3

InChIKey

NSVCKORFRUIBNU-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(1-naphthalen-1-ylethyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

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]+	460.16670	214.1
[M+Na]+	482.14864	223.1
[M-H]-	458.15214	219.1
[M+NH4]+	477.19324	219.0
[M+K]+	498.12258	215.0
[M+H-H2O]+	442.15668	199.8
[M+HCOO]-	504.15762	224.6
[M+CH3COO]-	518.17327	220.6
[M+Na-2H]-	480.13409	213.9
[M]+	459.15887	213.3
[M]-	459.15997	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.16670

214.1

[M+Na]+

482.14864

223.1

[M-H]-

458.15214

219.1

[M+NH4]+

477.19324

219.0

[M+K]+

498.12258

215.0

[M+H-H2O]+

442.15668

199.8

[M+HCOO]-

504.15762

224.6

[M+CH3COO]-

518.17327

220.6

[M+Na-2H]-

480.13409

213.9

[M]+

459.15887

213.3

[M]-

459.15997

213.3

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

Schembl2899665

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe