CID 10322987

41639-73-0

Structural Information

Molecular Formula
C31H30O5
SMILES
C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)/C=C/[C@H](CCC5=CC=CC=C5)O
InChI
InChI=1S/C31H30O5/c32-25(16-11-21-7-3-1-4-8-21)17-18-26-27-19-30(33)35-29(27)20-28(26)36-31(34)24-14-12-23(13-15-24)22-9-5-2-6-10-22/h1-10,12-15,17-18,25-29,32H,11,16,19-20H2/b18-17+/t25-,26+,27+,28+,29-/m0/s1
InChIKey
ONMMRZIJKPIGTG-UAFSWDGMSA-N
Compound name
[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxy-5-phenylpent-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

27
Patents

482.20932 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.21660 219.4
[M+Na]+ 505.19854 231.0
[M+NH4]+ 500.24314 225.6
[M+K]+ 521.17248 226.9
[M-H]- 481.20204 226.8
[M+Na-2H]- 503.18399 224.6
[M]+ 482.20877 223.0
[M]- 482.20987 223.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe