CID 336987

Nsc353452

Structural Information

Molecular Formula
C16H18O6
SMILES
CCOC(=O)CC1=C(C2=C(O1)C(=C(C(=C2O)C)O)C(=O)C)C
InChI
InChI=1S/C16H18O6/c1-5-21-11(18)6-10-7(2)12-14(19)8(3)15(20)13(9(4)17)16(12)22-10/h19-20H,5-6H2,1-4H3
InChIKey
XFGBHCYOBYEAFG-UHFFFAOYSA-N
Compound name
ethyl 2-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzofuran-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.11035 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11763 166.7
[M+Na]+ 329.09957 177.4
[M-H]- 305.10307 171.0
[M+NH4]+ 324.14417 183.0
[M+K]+ 345.07351 175.9
[M+H-H2O]+ 289.10761 161.9
[M+HCOO]- 351.10855 186.5
[M+CH3COO]- 365.12420 204.3
[M+Na-2H]- 327.08502 166.9
[M]+ 306.10980 175.4
[M]- 306.11090 175.4
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.