CID 455905

Chembl129604

Structural Information

Molecular Formula
C17H18O6
SMILES
CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC
InChI
InChI=1S/C17H18O6/c1-9(18)21-15-13-11(23-17(2,3)16(15)20-4)7-5-10-6-8-12(19)22-14(10)13/h5-8,15-16H,1-4H3
InChIKey
FIYHNDVUQSMJKI-UHFFFAOYSA-N
Compound name
(9-methoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.11035 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11763 168.1
[M+Na]+ 341.09957 178.3
[M-H]- 317.10307 175.6
[M+NH4]+ 336.14417 184.5
[M+K]+ 357.07351 179.0
[M+H-H2O]+ 301.10761 161.2
[M+HCOO]- 363.10855 185.2
[M+CH3COO]- 377.12420 208.8
[M+Na-2H]- 339.08502 174.9
[M]+ 318.10980 175.7
[M]- 318.11090 175.7
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

No patent data available for this compound.