CID 455908

Chembl128379

Structural Information

Molecular Formula
C19H22O6
SMILES
CC(C)CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O
InChI
InChI=1S/C19H22O6/c1-10(2)9-14(21)24-17-15-12(25-19(3,4)18(17)22)7-5-11-6-8-13(20)23-16(11)15/h5-8,10,17-18,22H,9H2,1-4H3
InChIKey
IQVBHJMBBBNYAR-UHFFFAOYSA-N
Compound name
(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.14163 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.14891 178.2
[M+Na]+ 369.13085 186.8
[M-H]- 345.13435 183.9
[M+NH4]+ 364.17545 192.6
[M+K]+ 385.10479 186.8
[M+H-H2O]+ 329.13889 171.5
[M+HCOO]- 391.13983 192.0
[M+CH3COO]- 405.15548 213.5
[M+Na-2H]- 367.11630 182.4
[M]+ 346.14108 184.1
[M]- 346.14218 184.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.