CID 54680835

Chembl292913

Structural Information

Molecular Formula
C17H18O3
SMILES
CCC(C1=CC=CC=C1)C2=C(C3=C(CCC3)OC2=O)O
InChI
InChI=1S/C17H18O3/c1-2-12(11-7-4-3-5-8-11)15-16(18)13-9-6-10-14(13)20-17(15)19/h3-5,7-8,12,18H,2,6,9-10H2,1H3
InChIKey
XFVQMELXVQZLOP-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(1-phenylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

270.12558 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.13286 161.1
[M+Na]+ 293.11480 169.0
[M-H]- 269.11830 168.4
[M+NH4]+ 288.15940 178.4
[M+K]+ 309.08874 165.8
[M+H-H2O]+ 253.12284 154.7
[M+HCOO]- 315.12378 181.0
[M+CH3COO]- 329.13943 196.2
[M+Na-2H]- 291.10025 164.0
[M]+ 270.12503 162.3
[M]- 270.12613 162.3
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.