CID 23247770

Pukeleimide d

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₆

SMILES

CN1/C(=C/C(=O)N2CC(=CC2=O)OC)/CC(C1=O)(CO)O

InChI

InChI=1S/C13H16N2O6/c1-14-8(5-13(20,7-16)12(14)19)3-10(17)15-6-9(21-2)4-11(15)18/h3-4,16,20H,5-7H2,1-2H3/b8-3+

InChIKey

FNRFWNOUJULTBT-FPYGCLRLSA-N

Compound name

(5E)-3-hydroxy-3-(hydroxymethyl)-5-[2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-2-oxoethylidene]-1-methylpyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 296.10083 Da
Monoisotopic Mass: -2.0
XlogP (predicted)

Profile

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]+	297.108106	162.3
[M+Na]+	319.090048	170.7
[M-H]-	295.093554	164.6
[M+NH4]+	314.134653	179.3
[M+K]+	335.063988	168.2
[M+H-H2O]+	279.098090	157.3
[M+HCOO]-	341.099031	179.5
[M+CH3COO]-	355.114681	195.5
[M+Na-2H]-	317.075496	160.0
[M]+	296.10028142	163.1
[M]-	296.10137858	163.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.