CID 6475196

(2r,3r)-2,3-bis[[(e)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy]butanedioic acid

Structural Information

Molecular Formula
C26H26O12
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C2=CC(=C(C=C2)OC)OC)C(=O)O)OC
InChI
InChI=1S/C26H26O12/c1-33-17-9-5-15(13-19(17)35-3)7-11-21(27)37-23(25(29)30)24(26(31)32)38-22(28)12-8-16-6-10-18(34-2)20(14-16)36-4/h5-14,23-24H,1-4H3,(H,29,30)(H,31,32)/b11-7+,12-8+/t23-,24-/m1/s1
InChIKey
RGOMVNKIYVYICF-YWFLIFBTSA-N
Compound name
(2R,3R)-2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.14246 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.14974 214.4
[M+Na]+ 553.13168 216.0
[M-H]- 529.13518 217.4
[M+NH4]+ 548.17628 215.5
[M+K]+ 569.10562 217.6
[M+H-H2O]+ 513.13972 204.8
[M+HCOO]- 575.14066 215.3
[M+CH3COO]- 589.15631 242.1
[M+Na-2H]- 551.11713 207.9
[M]+ 530.14191 224.3
[M]- 530.14301 224.3
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.