PubChemLite - Chembl552327 (C20H21FN6O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1CC3=NN=CO3)O)C(=O)NCC4=CC=C(C=C4)F)C

InChI

InChI=1S/C20H21FN6O4/c1-20(2)19-24-15(17(29)22-9-12-3-5-13(21)6-4-12)16(28)18(30)27(19)8-7-26(20)10-14-25-23-11-31-14/h3-6,11,28H,7-10H2,1-2H3,(H,22,29)

InChIKey

PIBUTAZRMNUMRK-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(1,3,4-oxadiazol-2-ylmethyl)-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]+	429.16811	201.8
[M+Na]+	451.15005	211.2
[M-H]-	427.15355	205.2
[M+NH4]+	446.19465	207.1
[M+K]+	467.12399	206.0
[M+H-H2O]+	411.15809	189.3
[M+HCOO]-	473.15903	213.8
[M+CH3COO]-	487.17468	209.3
[M+Na-2H]-	449.13550	203.0
[M]+	428.16028	203.0
[M]-	428.16138	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.16811

201.8

[M+Na]+

451.15005

211.2

[M-H]-

427.15355

205.2

[M+NH4]+

446.19465

207.1

[M+K]+

467.12399

206.0

[M+H-H2O]+

411.15809

189.3

[M+HCOO]-

473.15903

213.8

[M+CH3COO]-

487.17468

209.3

[M+Na-2H]-

449.13550

203.0

[M]+

428.16028

203.0

[M]-

428.16138

203.0

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

Chembl552327

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe