CID 253856

Khellactone

Structural Information

Molecular Formula

C₁₄H₁₄O₅

SMILES

CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O)C

InChI

InChI=1S/C14H14O5/c1-14(2)13(17)11(16)10-8(19-14)5-3-7-4-6-9(15)18-12(7)10/h3-6,11,13,16-17H,1-2H3

InChIKey

HKXQUNNSKMWIKJ-UHFFFAOYSA-N

Compound name

9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 49
References: 76
Patents: 262.08414 Da
Monoisotopic Mass: 0.8
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]+	263.09142	154.0
[M+Na]+	285.07336	165.0
[M-H]-	261.07686	159.4
[M+NH4]+	280.11796	171.6
[M+K]+	301.04730	163.9
[M+H-H2O]+	245.08140	148.3
[M+HCOO]-	307.08234	169.8
[M+CH3COO]-	321.09799	193.4
[M+Na-2H]-	283.05881	162.6
[M]+	262.08359	157.1
[M]-	262.08469	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe