CID 328734

4-(3,4,5-trimethoxybenzoyl)butyric acid

Structural Information

Molecular Formula
C14H18O6
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)CCCC(=O)O
InChI
InChI=1S/C14H18O6/c1-18-11-7-9(8-12(19-2)14(11)20-3)10(15)5-4-6-13(16)17/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKey
LGYXZGUQHIJKTR-UHFFFAOYSA-N
Compound name
5-oxo-5-(3,4,5-trimethoxyphenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

282.11035 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.117626 160.7
[M+Na]+ 305.099568 167.8
[M-H]- 281.103074 163.1
[M+NH4]+ 300.144173 176.1
[M+K]+ 321.073508 167.2
[M+H-H2O]+ 265.107610 154.2
[M+HCOO]- 327.108551 181.7
[M+CH3COO]- 341.124201 199.8
[M+Na-2H]- 303.085016 161.6
[M]+ 282.10980142 167.8
[M]- 282.11089858 167.8
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

patents stripe