CID 54688881

Chembl16584

Structural Information

Molecular Formula
C21H24O3
SMILES
C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC=CC=C4)O
InChI
InChI=1S/C21H24O3/c22-20-16-10-6-1-2-7-11-17(16)24-21(23)19(20)18(15-12-13-15)14-8-4-3-5-9-14/h3-5,8-9,15,18,22H,1-2,6-7,10-13H2
InChIKey
JHWCZVFBDHIFSP-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

324.17255 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.17983 153.6
[M+Na]+ 347.16177 158.3
[M-H]- 323.16527 158.1
[M+NH4]+ 342.20637 157.6
[M+K]+ 363.13571 157.7
[M+H-H2O]+ 307.16981 149.3
[M+HCOO]- 369.17075 161.2
[M+CH3COO]- 383.18640 158.0
[M+Na-2H]- 345.14722 153.9
[M]+ 324.17200 153.7
[M]- 324.17310 153.7
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.