PubChemLite - Dfp-11207 (C32H26ClFN4O12)

Structural Information

Molecular Formula

SMILES

CCC(=O)OC1=CC(=CC(=N1)OC(=O)CC)C(=O)OC2=CC(=NC=C2Cl)OC(=O)C3=CC=CC(=C3)C(=O)N4C(=O)C(=CN(C4=O)COCC)F

InChI

InChI=1S/C32H26ClFN4O12/c1-4-26(39)48-24-11-19(12-25(36-24)49-27(40)5-2)31(44)47-22-13-23(35-14-20(22)33)50-30(43)18-9-7-8-17(10-18)28(41)38-29(42)21(34)15-37(32(38)45)16-46-6-3/h7-15H,4-6,16H2,1-3H3

InChIKey

WUQYJRNEHOAADL-UHFFFAOYSA-N

Compound name

[5-chloro-2-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxypyridin-4-yl] 2,6-di(propanoyloxy)pyridine-4-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]+	713.12923	245.8
[M+Na]+	735.11117	251.4
[M-H]-	711.11467	253.3
[M+NH4]+	730.15577	237.9
[M+K]+	751.08511	250.8
[M+H-H2O]+	695.11921	230.8
[M+HCOO]-	757.12015	253.4
[M+CH3COO]-	771.13580	276.3
[M+Na-2H]-	733.09662	241.0
[M]+	712.12140	260.3
[M]-	712.12250	260.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

713.12923

245.8

[M+Na]+

735.11117

251.4

[M-H]-

711.11467

253.3

[M+NH4]+

730.15577

237.9

[M+K]+

751.08511

250.8

[M+H-H2O]+

695.11921

230.8

[M+HCOO]-

757.12015

253.4

[M+CH3COO]-

771.13580

276.3

[M+Na-2H]-

733.09662

241.0

[M]+

712.12140

260.3

[M]-

712.12250

260.3

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

Dfp-11207

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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