CID 54687967

1-oxaspiro[4.5]dec-3-en-2-one, 3-(cyclopropylphenylmethyl)-4-hydroxy-6-(2-phenylethyl)-

Structural Information

Molecular Formula
C27H30O3
SMILES
C1CCC2(C(C1)CCC3=CC=CC=C3)C(=C(C(=O)O2)C(C4CC4)C5=CC=CC=C5)O
InChI
InChI=1S/C27H30O3/c28-25-24(23(21-15-16-21)20-11-5-2-6-12-20)26(29)30-27(25)18-8-7-13-22(27)17-14-19-9-3-1-4-10-19/h1-6,9-12,21-23,28H,7-8,13-18H2
InChIKey
XGMSOTIWRFTWGP-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-(2-phenylethyl)-1-oxaspiro[4.5]dec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.21948 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.22676 191.3
[M+Na]+ 425.20870 196.3
[M-H]- 401.21220 204.4
[M+NH4]+ 420.25330 198.8
[M+K]+ 441.18264 192.5
[M+H-H2O]+ 385.21674 183.2
[M+HCOO]- 447.21768 206.6
[M+CH3COO]- 461.23333 199.9
[M+Na-2H]- 423.19415 190.0
[M]+ 402.21893 190.0
[M]- 402.22003 190.0
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.