CID 3042853

Md 5638

Structural Information

Molecular Formula
C18H18O6
SMILES
CCOC1=CC=C(C2=CC=CC=C21)C(=O)COC(=O)CCC(=O)O
InChI
InChI=1S/C18H18O6/c1-2-23-16-8-7-13(12-5-3-4-6-14(12)16)15(19)11-24-18(22)10-9-17(20)21/h3-8H,2,9-11H2,1H3,(H,20,21)
InChIKey
WCGDILHLLCSION-UHFFFAOYSA-N
Compound name
4-[2-(4-ethoxynaphthalen-1-yl)-2-oxoethoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.11035 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.117626 174.1
[M+Na]+ 353.099568 179.7
[M-H]- 329.103074 176.7
[M+NH4]+ 348.144173 187.8
[M+K]+ 369.073508 177.7
[M+H-H2O]+ 313.107610 166.8
[M+HCOO]- 375.108551 192.7
[M+CH3COO]- 389.124201 207.6
[M+Na-2H]- 351.085016 175.7
[M]+ 330.10980142 179.4
[M]- 330.11089858 179.4
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.