CID 54685311

5,6,7,8,9,10-hexahydro-4-hydroxy-3-(1-phenylpropyl)cycloocta[b]pyran-2-one

Structural Information

Molecular Formula
C20H24O3
SMILES
CC[C@@H](C1=CC=CC=C1)C2=C(C3=C(CCCCCC3)OC2=O)O
InChI
InChI=1S/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3/t15-/m0/s1
InChIKey
UXCLJNSXDNCIIT-HNNXBMFYSA-N
Compound name
4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5
Patents

312.17255 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.179826 166.7
[M+Na]+ 335.161768 170.8
[M-H]- 311.165274 169.7
[M+NH4]+ 330.206373 172.8
[M+K]+ 351.135708 170.1
[M+H-H2O]+ 295.169810 162.1
[M+HCOO]- 357.170751 173.8
[M+CH3COO]- 371.186401 170.5
[M+Na-2H]- 333.147216 165.7
[M]+ 312.17200142 165.9
[M]- 312.17309858 165.9
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

patents stripe