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]+ 331.11763 174.1
[M+Na]+ 353.09957 179.7
[M-H]- 329.10307 176.7
[M+NH4]+ 348.14417 187.8
[M+K]+ 369.07351 177.7
[M+H-H2O]+ 313.10761 166.8
[M+HCOO]- 375.10855 192.7
[M+CH3COO]- 389.12420 207.6
[M+Na-2H]- 351.08502 175.7
[M]+ 330.10980 179.4
[M]- 330.11090 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.