PubChemLite - Schembl2896908 (C23H20FN3O4)

Structural Information

Molecular Formula

SMILES

C1CN2C(=C(C(=O)N(C2=O)C3CC4=CC=CC=C4C3)O)C(=O)N1CC5=CC=C(C=C5)F

InChI

InChI=1S/C23H20FN3O4/c24-17-7-5-14(6-8-17)13-25-9-10-26-19(21(25)29)20(28)22(30)27(23(26)31)18-11-15-3-1-2-4-16(15)12-18/h1-8,18,28H,9-13H2

InChIKey

YOENZPYKYNACRX-UHFFFAOYSA-N

Compound name

7-(2,3-dihydro-1H-inden-2-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-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]+	422.15108	201.7
[M+Na]+	444.13302	211.6
[M-H]-	420.13652	207.4
[M+NH4]+	439.17762	210.5
[M+K]+	460.10696	203.7
[M+H-H2O]+	404.14106	189.5
[M+HCOO]-	466.14200	214.1
[M+CH3COO]-	480.15765	209.8
[M+Na-2H]-	442.11847	200.1
[M]+	421.14325	200.4
[M]-	421.14435	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.15108

201.7

[M+Na]+

444.13302

211.6

[M-H]-

420.13652

207.4

[M+NH4]+

439.17762

210.5

[M+K]+

460.10696

203.7

[M+H-H2O]+

404.14106

189.5

[M+HCOO]-

466.14200

214.1

[M+CH3COO]-

480.15765

209.8

[M+Na-2H]-

442.11847

200.1

[M]+

421.14325

200.4

[M]-

421.14435

200.4

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

Schembl2896908

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe