CID 54690990

4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,9a-hexahydro-4ah-cyclohepta[b]pyran-2-one

Structural Information

Molecular Formula
C19H24O3
SMILES
CCC(C1=CC=CC=C1)C2=C(C3CCCCCC3OC2=O)O
InChI
InChI=1S/C19H24O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14-16,20H,2,4,7-8,11-12H2,1H3
InChIKey
HSOZYHCVZIWQJV-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.17255 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.17983 168.4
[M+Na]+ 323.16177 171.1
[M-H]- 299.16527 175.1
[M+NH4]+ 318.20637 181.4
[M+K]+ 339.13571 172.6
[M+H-H2O]+ 283.16981 162.6
[M+HCOO]- 345.17075 182.2
[M+CH3COO]- 359.18640 203.8
[M+Na-2H]- 321.14722 169.9
[M]+ 300.17200 162.3
[M]- 300.17310 162.3
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.