CID 53633114

3-(1-naphthalenylmethyl)-tetrahydrofuran-2-one-5-propionic acid

Structural Information

Molecular Formula
C18H18O4
SMILES
C1C(OC(=O)C1CC2=CC=CC3=CC=CC=C32)CCC(=O)O
InChI
InChI=1S/C18H18O4/c19-17(20)9-8-15-11-14(18(21)22-15)10-13-6-3-5-12-4-1-2-7-16(12)13/h1-7,14-15H,8-11H2,(H,19,20)
InChIKey
AAVPYUHPDSMCLS-UHFFFAOYSA-N
Compound name
3-[4-(naphthalen-1-ylmethyl)-5-oxooxolan-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1205 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12778 168.6
[M+Na]+ 321.10972 180.6
[M+NH4]+ 316.15432 176.1
[M+K]+ 337.08366 176.2
[M-H]- 297.11322 172.8
[M+Na-2H]- 319.09517 172.9
[M]+ 298.11995 171.4
[M]- 298.12105 171.4
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.