CID 455808

Chembl338016

Structural Information

Molecular Formula

C₂₄H₃₀O₇

SMILES

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

InChI

InChI=1S/C24H30O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h9-14,20-21H,7-8H2,1-6H3

InChIKey

CAVRWRXTYNDIPD-UHFFFAOYSA-N

Compound name

[8,8-dimethyl-9-(2-methylbutanoyloxy)-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: 430.19916 Da
Monoisotopic Mass: 4.7
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]+	431.206436	201.1
[M+Na]+	453.188378	207.3
[M-H]-	429.191884	207.2
[M+NH4]+	448.232983	212.3
[M+K]+	469.162318	208.6
[M+H-H2O]+	413.196420	193.7
[M+HCOO]-	475.197361	212.9
[M+CH3COO]-	489.213011	233.3
[M+Na-2H]-	451.173826	201.2
[M]+	430.19861142	209.8
[M]-	430.19970858	209.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.