CID 54690999

4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-en-2-one

Structural Information

Molecular Formula
C19H24O3
SMILES
CCC(C1=CC=CC=C1)C2=C(CC3(CCCCC3)OC2=O)O
InChI
InChI=1S/C19H24O3/c1-2-15(14-9-5-3-6-10-14)17-16(20)13-19(22-18(17)21)11-7-4-8-12-19/h3,5-6,9-10,15,20H,2,4,7-8,11-13H2,1H3
InChIKey
JBTNDUZMZKMHSX-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(1-phenylpropyl)-1-oxaspiro[5.5]undec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

300.17255 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.17983 172.5
[M+Na]+ 323.16177 176.2
[M-H]- 299.16527 179.3
[M+NH4]+ 318.20637 187.2
[M+K]+ 339.13571 173.4
[M+H-H2O]+ 283.16981 164.5
[M+HCOO]- 345.17075 186.7
[M+CH3COO]- 359.18640 200.7
[M+Na-2H]- 321.14722 174.7
[M]+ 300.17200 167.1
[M]- 300.17310 167.1
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.