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

4
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

literature stripe

Patent stripe

patents stripe