CID 49767686

Refchem:1093246

Structural Information

Molecular Formula
C19H22O5
SMILES
CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC3C(O3)(C)C
InChI
InChI=1S/C19H22O5/c1-11(2)14(20)9-13-15(22-10-16-19(3,4)24-16)7-5-12-6-8-17(21)23-18(12)13/h5-8,11,16H,9-10H2,1-4H3
InChIKey
GQNWYSYOSQOHAT-UHFFFAOYSA-N
Compound name
7-[(3,3-dimethyloxiran-2-yl)methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

330.14673 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15401 175.7
[M+Na]+ 353.13595 186.2
[M-H]- 329.13945 185.8
[M+NH4]+ 348.18055 185.8
[M+K]+ 369.10989 186.1
[M+H-H2O]+ 313.14399 168.8
[M+HCOO]- 375.14493 193.8
[M+CH3COO]- 389.16058 214.5
[M+Na-2H]- 351.12140 179.9
[M]+ 330.14618 186.8
[M]- 330.14728 186.8
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

patents stripe