CID 6577156

51014-26-7

Structural Information

Molecular Formula
C28H32O5
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=O)O2)OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C28H32O5/c1-2-3-5-10-22(29)15-16-23-24-17-27(30)32-26(24)18-25(23)33-28(31)21-13-11-20(12-14-21)19-8-6-4-7-9-19/h4,6-9,11-16,22-26,29H,2-3,5,10,17-18H2,1H3/b16-15+/t22-,23+,24+,25+,26-/m0/s1
InChIKey
VUHYYFILFMCYQI-QCRMGOLMSA-N
Compound name
[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

448.22498 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.23226 211.6
[M+Na]+ 471.21420 220.9
[M+NH4]+ 466.25880 217.2
[M+K]+ 487.18814 217.9
[M-H]- 447.21770 216.2
[M+Na-2H]- 469.19965 213.6
[M]+ 448.22443 213.9
[M]- 448.22553 213.9
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

patents stripe