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
2
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 168.4
[M+Na]+ 321.10972 174.9
[M-H]- 297.11322 175.1
[M+NH4]+ 316.15432 184.2
[M+K]+ 337.08366 171.7
[M+H-H2O]+ 281.11776 161.7
[M+HCOO]- 343.11870 186.8
[M+CH3COO]- 357.13435 200.9
[M+Na-2H]- 319.09517 170.0
[M]+ 298.11995 169.2
[M]- 298.12105 169.2
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.