CID 121530

Fumigatin oxide

Structural Information

Molecular Formula

C₈H₈O₅

SMILES

CC12C(O1)C(=O)C(=C(C2=O)O)OC

InChI

InChI=1S/C8H8O5/c1-8-6(11)3(9)5(12-2)4(10)7(8)13-8/h7,9H,1-2H3

InChIKey

MCUVXXYOZCGKSY-UHFFFAOYSA-N

Compound name

3-hydroxy-4-methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 184.03717 Da
Monoisotopic Mass: -0.2
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]+	185.044446	134.9
[M+Na]+	207.026388	148.0
[M-H]-	183.029894	141.1
[M+NH4]+	202.070993	151.8
[M+K]+	223.000328	147.1
[M+H-H2O]+	167.034430	131.1
[M+HCOO]-	229.035371	155.0
[M+CH3COO]-	243.051021	182.9
[M+Na-2H]-	205.011836	142.9
[M]+	184.03662142	142.4
[M]-	184.03771858	142.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.