CID 10201368

((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

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

18
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 199.5
[M+Na]+ 429.16722 202.6
[M-H]- 405.17072 208.6
[M+NH4]+ 424.21182 211.8
[M+K]+ 445.14116 198.7
[M+H-H2O]+ 389.17526 192.4
[M+HCOO]- 451.17620 215.5
[M+CH3COO]- 465.19185 219.2
[M+Na-2H]- 427.15267 194.8
[M]+ 406.17745 199.4
[M]- 406.17855 199.4
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