PubChemLite - Schembl4747039 (C20H20FN3O5)

Structural Information

Molecular Formula

SMILES

CN1CCN2C3=C(C(=C2C1=O)O)C(=O)N(CC3C(=O)OC)CC4=CC=C(C=C4)F

InChI

InChI=1S/C20H20FN3O5/c1-22-7-8-24-15-13(20(28)29-2)10-23(9-11-3-5-12(21)6-4-11)18(26)14(15)17(25)16(24)19(22)27/h3-6,13,25H,7-10H2,1-2H3

InChIKey

GKJPFFZCMUFSCV-UHFFFAOYSA-N

Compound name

methyl 5-[(4-fluorophenyl)methyl]-8-hydroxy-11-methyl-6,10-dioxo-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-3-carboxylate

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]+	402.14598	195.2
[M+Na]+	424.12792	204.0
[M-H]-	400.13142	197.5
[M+NH4]+	419.17252	205.4
[M+K]+	440.10186	198.6
[M+H-H2O]+	384.13596	185.3
[M+HCOO]-	446.13690	205.4
[M+CH3COO]-	460.15255	223.9
[M+Na-2H]-	422.11337	191.7
[M]+	401.13815	195.1
[M]-	401.13925	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.14598

195.2

[M+Na]+

424.12792

204.0

[M-H]-

400.13142

197.5

[M+NH4]+

419.17252

205.4

[M+K]+

440.10186

198.6

[M+H-H2O]+

384.13596

185.3

[M+HCOO]-

446.13690

205.4

[M+CH3COO]-

460.15255

223.9

[M+Na-2H]-

422.11337

191.7

[M]+

401.13815

195.1

[M]-

401.13925

195.1

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

Schembl4747039

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe