CID 5319160

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
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

literature stripe

Patent stripe

patents stripe