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

literature stripe

Patent stripe

patents stripe