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

5
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

literature stripe

Patent stripe

patents stripe