CID 2724295

31752-99-5

Structural Information

Molecular Formula
C21H20O5
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)CO
InChI
InChI=1S/C21H20O5/c22-12-17-16-10-20(23)25-18(16)11-19(17)26-21(24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16-19,22H,10-12H2/t16-,17-,18+,19-/m1/s1
InChIKey
SZJVIFMPKWMGSX-AKHDSKFASA-N
Compound name
[(3aR,4S,5R,6aS)-4-(hydroxymethyl)-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

3
References

40
Patents

352.13107 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13835 181.4
[M+Na]+ 375.12029 187.3
[M-H]- 351.12379 191.6
[M+NH4]+ 370.16489 196.5
[M+K]+ 391.09423 184.3
[M+H-H2O]+ 335.12833 175.1
[M+HCOO]- 397.12927 199.7
[M+CH3COO]- 411.14492 209.2
[M+Na-2H]- 373.10574 179.4
[M]+ 352.13052 181.9
[M]- 352.13162 181.9
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

No patent data available for this compound.