PubChemLite - Chembl549831 (C20H23FN8O3)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1CC3=NN(N=N3)C)O)C(=O)NCC4=CC=C(C=C4)F)C

InChI

InChI=1S/C20H23FN8O3/c1-20(2)19-23-15(17(31)22-10-12-4-6-13(21)7-5-12)16(30)18(32)29(19)9-8-28(20)11-14-24-26-27(3)25-14/h4-7,30H,8-11H2,1-3H3,(H,22,31)

InChIKey

ZQVRNPUHNSUWFC-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyltetrazol-5-yl)methyl]-4-oxo-6,7-dihydropyrazino[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]+	443.19498	208.1
[M+Na]+	465.17692	218.3
[M-H]-	441.18042	208.8
[M+NH4]+	460.22152	211.7
[M+K]+	481.15086	210.7
[M+H-H2O]+	425.18496	195.0
[M+HCOO]-	487.18590	218.0
[M+CH3COO]-	501.20155	214.3
[M+Na-2H]-	463.16237	208.1
[M]+	442.18715	208.7
[M]-	442.18825	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.19498

208.1

[M+Na]+

465.17692

218.3

[M-H]-

441.18042

208.8

[M+NH4]+

460.22152

211.7

[M+K]+

481.15086

210.7

[M+H-H2O]+

425.18496

195.0

[M+HCOO]-

487.18590

218.0

[M+CH3COO]-

501.20155

214.3

[M+Na-2H]-

463.16237

208.1

[M]+

442.18715

208.7

[M]-

442.18825

208.7

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

Chembl549831

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe