CID 455900

Chembl126878

Structural Information

Molecular Formula

C₁₉H₂₂O₆

SMILES

CCC(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O

InChI

InChI=1S/C19H22O6/c1-5-10(2)18(22)24-16-14-12(25-19(3,4)17(16)21)8-6-11-7-9-13(20)23-15(11)14/h6-10,16-17,21H,5H2,1-4H3

InChIKey

TWKADGWDAZRLNV-UHFFFAOYSA-N

Compound name

(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) 2-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 346.14163 Da
Monoisotopic Mass: 2.8
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]+	347.148906	178.2
[M+Na]+	369.130848	186.8
[M-H]-	345.134354	183.9
[M+NH4]+	364.175453	192.6
[M+K]+	385.104788	186.8
[M+H-H2O]+	329.138890	171.5
[M+HCOO]-	391.139831	192.0
[M+CH3COO]-	405.155481	213.5
[M+Na-2H]-	367.116296	182.4
[M]+	346.14108142	184.1
[M]-	346.14217858	184.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.