CID 76310762

Chembl3120610

Structural Information

Molecular Formula
C20H18O8
SMILES
C1[C@@]2([C@H](OC[C@@]2([C@@H](O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6)O
InChI
InChI=1S/C20H18O8/c21-19-7-24-18(12-2-4-14-16(6-12)28-10-26-14)20(19,22)8-23-17(19)11-1-3-13-15(5-11)27-9-25-13/h1-6,17-18,21-22H,7-10H2/t17-,18+,19-,20-/m0/s1
InChIKey
IPWXMGAKBVCNDA-YRPNKDGESA-N
Compound name
(3S,3aS,6R,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-3a,6a-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.10016 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.10744 173.9
[M+Na]+ 409.08938 182.4
[M-H]- 385.09288 188.3
[M+NH4]+ 404.13398 189.3
[M+K]+ 425.06332 185.5
[M+H-H2O]+ 369.09742 176.1
[M+HCOO]- 431.09836 185.3
[M+CH3COO]- 445.11401 186.0
[M+Na-2H]- 407.07483 176.0
[M]+ 386.09961 179.8
[M]- 386.10071 179.8
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.