CID 54714093

Chembl57065

Structural Information

Molecular Formula
C23H28O3
SMILES
C1CCCCC2=C(CCC1)C(=C(C(=O)O2)C(C3CC3)C4=CC=CC=C4)O
InChI
InChI=1S/C23H28O3/c24-22-18-12-8-3-1-2-4-9-13-19(18)26-23(25)21(22)20(17-14-15-17)16-10-6-5-7-11-16/h5-7,10-11,17,20,24H,1-4,8-9,12-15H2
InChIKey
OXALQLWTAVPKCV-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5,6,7,8,9,10,11,12-octahydrocyclodeca[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

352.20386 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.21114 172.5
[M+Na]+ 375.19308 177.7
[M-H]- 351.19658 179.2
[M+NH4]+ 370.23768 177.0
[M+K]+ 391.16702 175.8
[M+H-H2O]+ 335.20112 168.0
[M+HCOO]- 397.20206 187.0
[M+CH3COO]- 411.21771 180.9
[M+Na-2H]- 373.17853 173.9
[M]+ 352.20331 168.9
[M]- 352.20441 168.9
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.