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

10
Patents

282.11035 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.11763 160.7
[M+Na]+ 305.09957 167.8
[M-H]- 281.10307 163.1
[M+NH4]+ 300.14417 176.1
[M+K]+ 321.07351 167.2
[M+H-H2O]+ 265.10761 154.2
[M+HCOO]- 327.10855 181.7
[M+CH3COO]- 341.12420 199.8
[M+Na-2H]- 303.08502 161.6
[M]+ 282.10980 167.8
[M]- 282.11090 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