CID 54687947

1-oxaspiro[4.6]undec-3-en-2-one, 3-(cyclopropylphenylmethyl)-4-hydroxy-

Structural Information

Molecular Formula
C20H24O3
SMILES
C1CCCC2(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC=CC=C4)O
InChI
InChI=1S/C20H24O3/c21-18-17(16(15-10-11-15)14-8-4-3-5-9-14)19(22)23-20(18)12-6-1-2-7-13-20/h3-5,8-9,15-16,21H,1-2,6-7,10-13H2
InChIKey
VFDQSUFIEGFJAG-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-1-oxaspiro[4.6]undec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.17255 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17983 164.5
[M+Na]+ 335.16177 168.6
[M-H]- 311.16527 175.9
[M+NH4]+ 330.20637 175.0
[M+K]+ 351.13571 169.5
[M+H-H2O]+ 295.16981 159.1
[M+HCOO]- 357.17075 180.1
[M+CH3COO]- 371.18640 174.3
[M+Na-2H]- 333.14722 165.4
[M]+ 312.17200 160.2
[M]- 312.17310 160.2
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.