CID 5319161

Macrathoin f

Structural Information

Molecular Formula
C26H26O12
SMILES
COC(=O)C1(CC(C(C(C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+
InChIKey
VEBNYMXKXIIGFX-KBXRYBNXSA-N
Compound name
methyl 3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

53
References

20
Patents

530.14246 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.14974 216.4
[M+Na]+ 553.13168 218.4
[M-H]- 529.13518 217.7
[M+NH4]+ 548.17628 218.9
[M+K]+ 569.10562 217.6
[M+H-H2O]+ 513.13972 208.3
[M+HCOO]- 575.14066 224.2
[M+CH3COO]- 589.15631 234.8
[M+Na-2H]- 551.11713 211.0
[M]+ 530.14191 217.0
[M]- 530.14301 217.0
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.