CID 9799500

Justisolin

Structural Information

Molecular Formula
C20H18O7
SMILES
C1C2C(COC2C3=CC4=C(C=C3O)OCO4)C(O1)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2
InChIKey
KQRXQIPRDKVZPW-UHFFFAOYSA-N
Compound name
6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

44
References

1733
Patents

370.10526 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.11254 173.9
[M+Na]+ 393.09448 181.7
[M-H]- 369.09798 189.4
[M+NH4]+ 388.13908 187.2
[M+K]+ 409.06842 184.8
[M+H-H2O]+ 353.10252 176.4
[M+HCOO]- 415.10346 186.7
[M+CH3COO]- 429.11911 186.2
[M+Na-2H]- 391.07993 172.7
[M]+ 370.10471 179.5
[M]- 370.10581 179.5
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