CID 154700120

Ns00117829

Structural Information

Molecular Formula
C19H18O10
SMILES
COC1=C(C(=C(C(=C1)C(=O)OC)C2=C3C(=C(C=C2C(=O)OC)OC)OCO3)O)O
InChI
InChI=1S/C19H18O10/c1-24-10-5-8(18(22)26-3)12(15(21)14(10)20)13-9(19(23)27-4)6-11(25-2)16-17(13)29-7-28-16/h5-6,20-21H,7H2,1-4H3
InChIKey
YVOKQKHMISVOBZ-UHFFFAOYSA-N
Compound name
methyl 4-(2,3-dihydroxy-4-methoxy-6-methoxycarbonylphenyl)-7-methoxy-1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

406.09 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.097276 187.1
[M+Na]+ 429.079218 195.4
[M-H]- 405.082724 194.9
[M+NH4]+ 424.123823 196.9
[M+K]+ 445.053158 197.7
[M+H-H2O]+ 389.087260 180.6
[M+HCOO]- 451.088201 203.9
[M+CH3COO]- 465.103851 221.0
[M+Na-2H]- 427.064666 187.2
[M]+ 406.08945142 198.2
[M]- 406.09054858 198.2
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

No patent data available for this compound.