PubChemLite - Chembl552177 (C21H23FN6O4)

Structural Information

Molecular Formula

SMILES

CC1=NOC(=N1)CN2CCN3C(=O)C(=C(N=C3C2(C)C)C(=O)NCC4=CC=C(C=C4)F)O

InChI

InChI=1S/C21H23FN6O4/c1-12-24-15(32-26-12)11-27-8-9-28-19(31)17(29)16(25-20(28)21(27,2)3)18(30)23-10-13-4-6-14(22)7-5-13/h4-7,29H,8-11H2,1-3H3,(H,23,30)

InChIKey

CHVSZADBLIGXGE-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(3-methyl-1,2,4-oxadiazol-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]+	443.18376	207.3
[M+Na]+	465.16570	217.0
[M-H]-	441.16920	210.8
[M+NH4]+	460.21030	212.2
[M+K]+	481.13964	211.6
[M+H-H2O]+	425.17374	194.9
[M+HCOO]-	487.17468	218.8
[M+CH3COO]-	501.19033	214.6
[M+Na-2H]-	463.15115	207.1
[M]+	442.17593	209.2
[M]-	442.17703	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.18376

207.3

[M+Na]+

465.16570

217.0

[M-H]-

441.16920

210.8

[M+NH4]+

460.21030

212.2

[M+K]+

481.13964

211.6

[M+H-H2O]+

425.17374

194.9

[M+HCOO]-

487.17468

218.8

[M+CH3COO]-

501.19033

214.6

[M+Na-2H]-

463.15115

207.1

[M]+

442.17593

209.2

[M]-

442.17703

209.2

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

Chembl552177

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe