CID 370485

Nsc643707

Structural Information

Molecular Formula
C22H16O9
SMILES
C1OC2=C(O1)C=C(C(=C2)C(C3=CC4=C(C=C3O)OCO4)C5=CC6=C(C=C5O)OCO6)O
InChI
InChI=1S/C22H16O9/c23-13-4-19-16(26-7-29-19)1-10(13)22(11-2-17-20(5-14(11)24)30-8-27-17)12-3-18-21(6-15(12)25)31-9-28-18/h1-6,22-25H,7-9H2
InChIKey
QTBKZQUQGYJEPR-UHFFFAOYSA-N
Compound name
6-[bis(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-1,3-benzodioxol-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.07944 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.08672 187.6
[M+Na]+ 447.06866 195.5
[M-H]- 423.07216 201.5
[M+NH4]+ 442.11326 195.5
[M+K]+ 463.04260 199.0
[M+H-H2O]+ 407.07670 187.2
[M+HCOO]- 469.07764 197.8
[M+CH3COO]- 483.09329 198.3
[M+Na-2H]- 445.05411 187.9
[M]+ 424.07889 195.0
[M]- 424.07999 195.0
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.