CID 468477

Chembl7485

Structural Information

Molecular Formula

C₂₂H₂₆O₅

SMILES

CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C(=C2C(=O)CC)OCC

InChI

InChI=1S/C22H26O5/c1-6-9-13-12-16(24)26-21-17(13)20-14(10-11-22(4,5)27-20)19(25-8-3)18(21)15(23)7-2/h10-12H,6-9H2,1-5H3

InChIKey

APJZLQGETNYMGE-UHFFFAOYSA-N

Compound name

5-ethoxy-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 370.178 Da
Monoisotopic Mass: 4.2
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]+	371.185276	187.8
[M+Na]+	393.167218	197.7
[M-H]-	369.170724	195.0
[M+NH4]+	388.211823	202.3
[M+K]+	409.141158	196.6
[M+H-H2O]+	353.175260	180.2
[M+HCOO]-	415.176201	204.2
[M+CH3COO]-	429.191851	222.9
[M+Na-2H]-	391.152666	191.9
[M]+	370.17745142	197.3
[M]-	370.17854858	197.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.