CID 54675942

Brn 1335817

Structural Information

Molecular Formula
C23H22O9
SMILES
COC1=C(C=C(C=C1)C2=C(/C(=C(/C3=CC(=C(C=C3)OC)OC)\C(=O)OC)/OC2=O)O)OC
InChI
InChI=1S/C23H22O9/c1-27-14-8-6-12(10-16(14)29-3)18-20(24)21(32-23(18)26)19(22(25)31-5)13-7-9-15(28-2)17(11-13)30-4/h6-11,24H,1-5H3/b21-19+
InChIKey
QETIBXSJBXBSMW-XUTLUUPISA-N
Compound name
methyl (2E)-2-(3,4-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.12637 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.13365 198.8
[M+Na]+ 465.11559 206.1
[M-H]- 441.11909 209.1
[M+NH4]+ 460.16019 207.7
[M+K]+ 481.08953 206.3
[M+H-H2O]+ 425.12363 190.5
[M+HCOO]- 487.12457 218.3
[M+CH3COO]- 501.14022 229.3
[M+Na-2H]- 463.10104 195.4
[M]+ 442.12582 208.7
[M]- 442.12692 208.7
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.