CID 54690706

4-hydroxy-3-(1-phenylpropyl)-5,6,7,7a-tetrahydro-4ah-cyclopenta[b]pyran-2-one

Structural Information

Molecular Formula
C17H20O3
SMILES
CCC(C1=CC=CC=C1)C2=C(C3CCCC3OC2=O)O
InChI
InChI=1S/C17H20O3/c1-2-12(11-7-4-3-5-8-11)15-16(18)13-9-6-10-14(13)20-17(15)19/h3-5,7-8,12-14,18H,2,6,9-10H2,1H3
InChIKey
LFDLONPWFLKEJP-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(1-phenylpropyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.14124 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.14852 163.2
[M+Na]+ 295.13046 169.1
[M-H]- 271.13396 169.7
[M+NH4]+ 290.17506 180.3
[M+K]+ 311.10440 166.2
[M+H-H2O]+ 255.13850 157.0
[M+HCOO]- 317.13944 180.2
[M+CH3COO]- 331.15509 196.8
[M+Na-2H]- 293.11591 164.3
[M]+ 272.14069 161.5
[M]- 272.14179 161.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.