PubChemLite - Schembl2899615 (C23H20FN3O4)

Structural Information

Molecular Formula

SMILES

C1CN2C(=C(C(=O)N(C2=O)[C@@H]3C[C@H]3C4=CC=CC=C4)O)C(=O)N1CC5=CC=C(C=C5)F

InChI

InChI=1S/C23H20FN3O4/c24-16-8-6-14(7-9-16)13-25-10-11-26-19(21(25)29)20(28)22(30)27(23(26)31)18-12-17(18)15-4-2-1-3-5-15/h1-9,17-18,28H,10-13H2/t17-,18+/m0/s1

InChIKey

FEFWKUKZYZKLGP-ZWKOTPCHSA-N

Compound name

2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-phenylcyclopropyl]-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	208.6
[M+Na]+	444.13302	220.0
[M-H]-	420.13652	216.1
[M+NH4]+	439.17762	210.2
[M+K]+	460.10696	210.8
[M+H-H2O]+	404.14106	196.0
[M+HCOO]-	466.14200	222.6
[M+CH3COO]-	480.15765	216.0
[M+Na-2H]-	442.11847	207.7
[M]+	421.14325	209.7
[M]-	421.14435	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.15108

208.6

[M+Na]+

444.13302

220.0

[M-H]-

420.13652

216.1

[M+NH4]+

439.17762

210.2

[M+K]+

460.10696

210.8

[M+H-H2O]+

404.14106

196.0

[M+HCOO]-

466.14200

222.6

[M+CH3COO]-

480.15765

216.0

[M+Na-2H]-

442.11847

207.7

[M]+

421.14325

209.7

[M]-

421.14435

209.7

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

Schembl2899615

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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