CID 5467083

Nsc647368

Structural Information

Molecular Formula
C21H20O9
SMILES
COC1=C(C(=C(C(=C1)C(=O)O)C2=CC3=C(C=C2/C=C/C(=O)OC)OCO3)OC)OC
InChI
InChI=1S/C21H20O9/c1-25-16-9-13(21(23)24)18(20(28-4)19(16)27-3)12-8-15-14(29-10-30-15)7-11(12)5-6-17(22)26-2/h5-9H,10H2,1-4H3,(H,23,24)/b6-5+
InChIKey
GHBMKATUAQBRTJ-AATRIKPKSA-N
Compound name
3,4,5-trimethoxy-2-[6-[(E)-3-methoxy-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.11072 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.117996 193.1
[M+Na]+ 439.099938 200.8
[M-H]- 415.103444 201.5
[M+NH4]+ 434.144543 203.0
[M+K]+ 455.073878 201.8
[M+H-H2O]+ 399.107980 186.1
[M+HCOO]- 461.108921 210.8
[M+CH3COO]- 475.124571 224.3
[M+Na-2H]- 437.085386 192.8
[M]+ 416.11017142 204.0
[M]- 416.11126858 204.0
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.