CID 23247769

Pukeleimide c

Structural Information

Molecular Formula

C₁₄H₁₈N₂O₆

SMILES

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

InChI

InChI=1S/C14H18N2O6/c1-15-9(6-14(20,8-21-2)13(15)19)4-11(17)16-7-10(22-3)5-12(16)18/h4-5,20H,6-8H2,1-3H3/b9-4+

InChIKey

GVPMLCNQCGYKQV-RUDMXATFSA-N

Compound name

(5E)-3-hydroxy-3-(methoxymethyl)-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: 310.1165 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]+	311.123776	165.4
[M+Na]+	333.105718	173.8
[M-H]-	309.109224	169.0
[M+NH4]+	328.150323	182.6
[M+K]+	349.079658	172.0
[M+H-H2O]+	293.113760	160.0
[M+HCOO]-	355.114701	183.8
[M+CH3COO]-	369.130351	200.7
[M+Na-2H]-	331.091166	163.1
[M]+	310.11595142	168.4
[M]-	310.11704858	168.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.