CID 11000244

39746-01-5

Structural Information

Molecular Formula
C15H14O5
SMILES
C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=CC=C3)C=O
InChI
InChI=1S/C15H14O5/c16-8-11-10-6-14(17)19-12(10)7-13(11)20-15(18)9-4-2-1-3-5-9/h1-5,8,10-13H,6-7H2/t10-,11-,12+,13-/m1/s1
InChIKey
NDHMOBCVFGMXRK-FVCCEPFGSA-N
Compound name
[(3aR,4R,5R,6aS)-4-formyl-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

155
Patents

274.08414 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.091416 159.4
[M+Na]+ 297.073358 166.6
[M-H]- 273.076864 167.8
[M+NH4]+ 292.117963 178.6
[M+K]+ 313.047298 165.3
[M+H-H2O]+ 257.081400 154.3
[M+HCOO]- 319.082341 180.1
[M+CH3COO]- 333.097991 195.6
[M+Na-2H]- 295.058806 159.9
[M]+ 274.08359142 161.1
[M]- 274.08468858 161.1
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