CID 81994

7478-67-3

Structural Information

Molecular Formula
C17H22O8
SMILES
CCOC(=O)C(C(=O)C1=CC(=C(C(=C1)OC)OC)OC)C(=O)OCC
InChI
InChI=1S/C17H22O8/c1-6-24-16(19)13(17(20)25-7-2)14(18)10-8-11(21-3)15(23-5)12(9-10)22-4/h8-9,13H,6-7H2,1-5H3
InChIKey
FJBSMQDCNWGUEC-UHFFFAOYSA-N
Compound name
diethyl 2-(3,4,5-trimethoxybenzoyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

354.13147 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.138746 176.5
[M+Na]+ 377.120688 182.3
[M-H]- 353.124194 180.0
[M+NH4]+ 372.165293 189.4
[M+K]+ 393.094628 183.9
[M+H-H2O]+ 337.128730 169.2
[M+HCOO]- 399.129671 196.7
[M+CH3COO]- 413.145321 215.2
[M+Na-2H]- 375.106136 174.5
[M]+ 354.13092142 187.4
[M]- 354.13201858 187.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe