CID 336988

Nsc353453

Structural Information

Molecular Formula
C18H20O7
SMILES
CCOC(=O)CC(=O)CC1=C(C2=C(O1)C(=C(C(=C2O)C)O)C(=O)C)C
InChI
InChI=1S/C18H20O7/c1-5-24-13(21)7-11(20)6-12-8(2)14-16(22)9(3)17(23)15(10(4)19)18(14)25-12/h22-23H,5-7H2,1-4H3
InChIKey
MULBTAGQSFGNAK-UHFFFAOYSA-N
Compound name
ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzofuran-2-yl)-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.1209 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.12818 177.0
[M+Na]+ 371.11012 186.4
[M-H]- 347.11362 180.9
[M+NH4]+ 366.15472 191.2
[M+K]+ 387.08406 185.3
[M+H-H2O]+ 331.11816 171.9
[M+HCOO]- 393.11910 195.4
[M+CH3COO]- 407.13475 212.8
[M+Na-2H]- 369.09557 175.2
[M]+ 348.12035 186.4
[M]- 348.12145 186.4
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.