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

literature stripe

Patent stripe

patents stripe