CID 5494879

166983-60-4

Structural Information

Molecular Formula
C18H20O6
SMILES
CCCC1=CC(=O)OC2=C(C(=C(C(=C12)O)C(=O)CC)O)C(=O)CC
InChI
InChI=1S/C18H20O6/c1-4-7-9-8-12(21)24-18-13(9)16(22)14(10(19)5-2)17(23)15(18)11(20)6-3/h8,22-23H,4-7H2,1-3H3
InChIKey
LUOPKCUAKFETTE-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-6,8-di(propanoyl)-4-propylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

332.12598 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13326 173.8
[M+Na]+ 355.11520 183.0
[M-H]- 331.11870 177.2
[M+NH4]+ 350.15980 186.8
[M+K]+ 371.08914 180.8
[M+H-H2O]+ 315.12324 167.4
[M+HCOO]- 377.12418 190.8
[M+CH3COO]- 391.13983 210.9
[M+Na-2H]- 353.10065 174.2
[M]+ 332.12543 180.4
[M]- 332.12653 180.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe