CID 21789889

Brn 4521804

Structural Information

Molecular Formula
C15H18O6
SMILES
CC(=O)[C@H]1CC(=O)O[C@@H]1C2=CC(=C(C=C2OC)OC)OC
InChI
InChI=1S/C15H18O6/c1-8(16)9-6-14(17)21-15(9)10-5-12(19-3)13(20-4)7-11(10)18-2/h5,7,9,15H,6H2,1-4H3/t9-,15+/m1/s1
InChIKey
GUJUVEHFTFNMRH-PSLIRLAXSA-N
Compound name
(4S,5S)-4-acetyl-5-(2,4,5-trimethoxyphenyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.11035 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.11763 162.3
[M+Na]+ 317.09957 170.8
[M-H]- 293.10307 170.5
[M+NH4]+ 312.14417 178.7
[M+K]+ 333.07351 171.1
[M+H-H2O]+ 277.10761 156.3
[M+HCOO]- 339.10855 184.0
[M+CH3COO]- 353.12420 203.5
[M+Na-2H]- 315.08502 162.5
[M]+ 294.10980 169.1
[M]- 294.11090 169.1
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.