CID 54714066

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

Structural Information

Molecular Formula
C26H28O3
SMILES
C1CCC2(C(C1)CC3=CC=CC=C3)C(=C(C(=O)O2)C(C4CC4)C5=CC=CC=C5)O
InChI
InChI=1S/C26H28O3/c27-24-23(22(20-14-15-20)19-11-5-2-6-12-19)25(28)29-26(24)16-8-7-13-21(26)17-18-9-3-1-4-10-18/h1-6,9-12,20-22,27H,7-8,13-17H2
InChIKey
LCMIPSHGNFLOGG-UHFFFAOYSA-N
Compound name
6-benzyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.20386 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.21114 187.3
[M+Na]+ 411.19308 192.8
[M-H]- 387.19658 200.6
[M+NH4]+ 406.23768 195.3
[M+K]+ 427.16702 189.1
[M+H-H2O]+ 371.20112 179.3
[M+HCOO]- 433.20206 202.9
[M+CH3COO]- 447.21771 196.3
[M+Na-2H]- 409.17853 186.5
[M]+ 388.20331 185.7
[M]- 388.20441 185.7
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.