CID 10201368

55444-68-3

Structural Information

Molecular Formula
C25H26O5
SMILES
C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=CC=C3)/C=C/[C@H](CCC4=CC=CC=C4)O
InChI
InChI=1S/C25H26O5/c26-19(12-11-17-7-3-1-4-8-17)13-14-20-21-15-24(27)29-23(21)16-22(20)30-25(28)18-9-5-2-6-10-18/h1-10,13-14,19-23,26H,11-12,15-16H2/b14-13+/t19-,20+,21+,22+,23-/m0/s1
InChIKey
GWKXXTFDNXEANF-ONKQBBKDSA-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] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

406.178 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.18528 198.8
[M+Na]+ 429.16722 208.4
[M+NH4]+ 424.21182 204.8
[M+K]+ 445.14116 205.8
[M-H]- 405.17072 203.4
[M+Na-2H]- 427.15267 201.7
[M]+ 406.17745 201.1
[M]- 406.17855 201.1
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