CID 54691098

Chembl5279989

Structural Information

Molecular Formula
C21H28O3
SMILES
CCCC1(CC(=C(C(=O)O1)C(C2CC2)C3=CC=CC=C3)O)CCC
InChI
InChI=1S/C21H28O3/c1-3-12-21(13-4-2)14-17(22)19(20(23)24-21)18(16-10-11-16)15-8-6-5-7-9-15/h5-9,16,18,22H,3-4,10-14H2,1-2H3
InChIKey
JAUAKYFVSJCXPJ-UHFFFAOYSA-N
Compound name
5-[cyclopropyl(phenyl)methyl]-4-hydroxy-2,2-dipropyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

328.20386 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.21114 176.1
[M+Na]+ 351.19308 182.7
[M-H]- 327.19658 185.2
[M+NH4]+ 346.23768 185.5
[M+K]+ 367.16702 180.2
[M+H-H2O]+ 311.20112 168.8
[M+HCOO]- 373.20206 193.0
[M+CH3COO]- 387.21771 211.0
[M+Na-2H]- 349.17853 177.7
[M]+ 328.20331 179.5
[M]- 328.20441 179.5
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

No patent data available for this compound.