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]+ 417.11800 193.1
[M+Na]+ 439.09994 200.8
[M-H]- 415.10344 201.5
[M+NH4]+ 434.14454 203.0
[M+K]+ 455.07388 201.8
[M+H-H2O]+ 399.10798 186.1
[M+HCOO]- 461.10892 210.8
[M+CH3COO]- 475.12457 224.3
[M+Na-2H]- 437.08539 192.8
[M]+ 416.11017 204.0
[M]- 416.11127 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.