CID 13592764

8,8-dimethyl-2-oxopyrano[6,5-f]chroman-9-yl 3-methylbutanoate

Structural Information

Molecular Formula
C19H22O5
SMILES
CC(C)CC(=O)OC1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C
InChI
InChI=1S/C19H22O5/c1-11(2)9-17(21)22-15-10-13-14(24-19(15,3)4)7-5-12-6-8-16(20)23-18(12)13/h5-8,11,15H,9-10H2,1-4H3
InChIKey
JVQVMTWMCAKEBF-UHFFFAOYSA-N
Compound name
(8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl) 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.14673 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15401 175.3
[M+Na]+ 353.13595 183.6
[M-H]- 329.13945 182.0
[M+NH4]+ 348.18055 190.9
[M+K]+ 369.10989 183.6
[M+H-H2O]+ 313.14399 168.2
[M+HCOO]- 375.14493 190.5
[M+CH3COO]- 389.16058 212.1
[M+Na-2H]- 351.12140 180.2
[M]+ 330.14618 180.9
[M]- 330.14728 180.9
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.