CID 2724454

39746-00-4

Structural Information

Molecular Formula
C15H16O5
SMILES
C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=CC=C3)CO
InChI
InChI=1S/C15H16O5/c16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2/t10-,11-,12+,13-/m1/s1
InChIKey
OBRRYUZUDKVCOO-FVCCEPFGSA-N
Compound name
[(3aR,4S,5R,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

64
Patents

276.09976 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10704 160.8
[M+Na]+ 299.08898 167.3
[M-H]- 275.09248 167.8
[M+NH4]+ 294.13358 179.3
[M+K]+ 315.06292 165.7
[M+H-H2O]+ 259.09702 155.9
[M+HCOO]- 321.09796 179.8
[M+CH3COO]- 335.11361 193.9
[M+Na-2H]- 297.07443 160.9
[M]+ 276.09921 161.4
[M]- 276.10031 161.4
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