CID 44451457

1-deoxyrubralactone

Structural Information

Molecular Formula

C₁₄H₁₂O₅

SMILES

CC1CC(=O)C2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2

InChI

InChI=1S/C14H12O5/c1-6-3-10(16)13-11(6)8-4-7(18-2)5-9(15)12(8)14(17)19-13/h4-6,15H,3H2,1-2H3

InChIKey

WCUQVKQCPDVPRC-UHFFFAOYSA-N

Compound name

6-hydroxy-8-methoxy-1-methyl-1,2-dihydrocyclopenta[c]isochromene-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 260.06848 Da
Monoisotopic Mass: 1.9
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]+	261.075756	151.5
[M+Na]+	283.057698	163.6
[M-H]-	259.061204	157.9
[M+NH4]+	278.102303	171.2
[M+K]+	299.031638	161.3
[M+H-H2O]+	243.065740	146.8
[M+HCOO]-	305.066681	172.2
[M+CH3COO]-	319.082331	195.7
[M+Na-2H]-	281.043146	156.4
[M]+	260.06793142	157.1
[M]-	260.06902858	157.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.