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]+ 407.09728 187.1
[M+Na]+ 429.07922 195.4
[M-H]- 405.08272 194.9
[M+NH4]+ 424.12382 196.9
[M+K]+ 445.05316 197.7
[M+H-H2O]+ 389.08726 180.6
[M+HCOO]- 451.08820 203.9
[M+CH3COO]- 465.10385 221.0
[M+Na-2H]- 427.06467 187.2
[M]+ 406.08945 198.2
[M]- 406.09055 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.