CID 54714065

2(5h)-furanone, 3-(cyclopropylphenylmethyl)-4-hydroxy-5-[1-(2-phenyethyl)-pentyl]-

Structural Information

Molecular Formula
C27H32O3
SMILES
CCCCC(CCC1=CC=CC=C1)C2C(=C(C(=O)O2)C(C3CC3)C4=CC=CC=C4)O
InChI
InChI=1S/C27H32O3/c1-2-3-12-22(16-15-19-10-6-4-7-11-19)26-25(28)24(27(29)30-26)23(21-17-18-21)20-13-8-5-9-14-20/h4-11,13-14,21-23,26,28H,2-3,12,15-18H2,1H3
InChIKey
BFLOAYIHBQYOPW-UHFFFAOYSA-N
Compound name
4-[cyclopropyl(phenyl)methyl]-3-hydroxy-2-(1-phenylheptan-3-yl)-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.23514 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.24242 191.8
[M+Na]+ 427.22436 196.6
[M-H]- 403.22786 203.2
[M+NH4]+ 422.26896 197.3
[M+K]+ 443.19830 191.9
[M+H-H2O]+ 387.23240 183.5
[M+HCOO]- 449.23334 209.5
[M+CH3COO]- 463.24899 224.8
[M+Na-2H]- 425.20981 189.0
[M]+ 404.23459 195.5
[M]- 404.23569 195.5
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.