PubChemLite - Schembl2205035 (C21H20FN5O4)

Structural Information

Molecular Formula

SMILES

C1CC12C3=NC(=C(C(=O)N3CCN2CC4=COC=N4)O)C(=O)NCC5=CC=C(C=C5)F

InChI

InChI=1S/C21H20FN5O4/c22-14-3-1-13(2-4-14)9-23-18(29)16-17(28)19(30)27-8-7-26(10-15-11-31-12-24-15)21(5-6-21)20(27)25-16/h1-4,11-12,28H,5-10H2,(H,23,29)

InChIKey

UGFGGMPJUWJJHB-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-8-(1,3-oxazol-4-ylmethyl)-4-oxospiro[6,7-dihydropyrazino[1,2-a]pyrimidine-9,1'-cyclopropane]-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]+	426.15721	205.8
[M+Na]+	448.13915	216.1
[M-H]-	424.14265	212.1
[M+NH4]+	443.18375	208.3
[M+K]+	464.11309	209.5
[M+H-H2O]+	408.14719	194.8
[M+HCOO]-	470.14813	218.8
[M+CH3COO]-	484.16378	213.0
[M+Na-2H]-	446.12460	207.0
[M]+	425.14938	208.2
[M]-	425.15048	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.15721

205.8

[M+Na]+

448.13915

216.1

[M-H]-

424.14265

212.1

[M+NH4]+

443.18375

208.3

[M+K]+

464.11309

209.5

[M+H-H2O]+

408.14719

194.8

[M+HCOO]-

470.14813

218.8

[M+CH3COO]-

484.16378

213.0

[M+Na-2H]-

446.12460

207.0

[M]+

425.14938

208.2

[M]-

425.15048

208.2

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

Schembl2205035

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe