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

0
Patents

354.13147 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.13875 176.5
[M+Na]+ 377.12069 182.3
[M-H]- 353.12419 180.0
[M+NH4]+ 372.16529 189.4
[M+K]+ 393.09463 183.9
[M+H-H2O]+ 337.12873 169.2
[M+HCOO]- 399.12967 196.7
[M+CH3COO]- 413.14532 215.2
[M+Na-2H]- 375.10614 174.5
[M]+ 354.13092 187.4
[M]- 354.13202 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

No patent data available for this compound.