CID 11671431

Chembl475065

Structural Information

Molecular Formula
C28H30O13
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)OC)O
InChI
InChI=1S/C28H30O13/c1-37-19-11-16(12-20(38-2)25(19)33)6-9-24(32)41-22-14-28(36,27(35)39-3)13-21(26(22)34)40-23(31)8-5-15-4-7-17(29)18(30)10-15/h4-12,21-22,26,29-30,33-34,36H,13-14H2,1-3H3/b8-5+,9-6+/t21-,22-,26+,28-/m1/s1
InChIKey
QXOKQINPRTYYQK-PIHNLQSFSA-N
Compound name
methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

574.16864 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.17592 224.8
[M+Na]+ 597.15786 226.6
[M-H]- 573.16136 227.2
[M+NH4]+ 592.20246 226.2
[M+K]+ 613.13180 227.5
[M+H-H2O]+ 557.16590 216.0
[M+HCOO]- 619.16684 233.4
[M+CH3COO]- 633.18249 246.0
[M+Na-2H]- 595.14331 218.9
[M]+ 574.16809 229.5
[M]- 574.16919 229.5
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.