PubChemLite - Emitefur (C28H19FN4O8)

Structural Information

Molecular Formula

SMILES

CCOCN1C=C(C(=O)N(C1=O)C(=O)C2=CC(=CC=C2)C(=O)OC3=C(C=CC(=N3)OC(=O)C4=CC=CC=C4)C#N)F

InChI

InChI=1S/C28H19FN4O8/c1-2-39-16-32-15-21(29)25(35)33(28(32)38)24(34)18-9-6-10-19(13-18)27(37)41-23-20(14-30)11-12-22(31-23)40-26(36)17-7-4-3-5-8-17/h3-13,15H,2,16H2,1H3

InChIKey

WTSKMKRYHATLLL-UHFFFAOYSA-N

Compound name

(6-benzoyloxy-3-cyanopyridin-2-yl) 3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate

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]+	559.12598	226.6
[M+Na]+	581.10792	239.8
[M+NH4]+	576.15252	224.3
[M+K]+	597.08186	231.5
[M-H]-	557.11142	221.0
[M+Na-2H]-	579.09337	230.2
[M]+	558.11815	225.8
[M]-	558.11925	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.12598

226.6

[M+Na]+

581.10792

239.8

[M+NH4]+

576.15252

224.3

[M+K]+

597.08186

231.5

[M-H]-

557.11142

221.0

[M+Na-2H]-

579.09337

230.2

[M]+

558.11815

225.8

[M]-

558.11925

225.8

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

Emitefur

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe