CID 131751623

4-demethylsimmondsin 2'-(e)-ferulate

Structural Information

Molecular Formula
C25H31NO12
SMILES
COC1C(CC(/C(=C/C#N)/C1O)OC2C(C(C(C(O2)CO)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O
InChI
InChI=1S/C25H31NO12/c1-34-17-9-12(3-5-14(17)28)4-6-19(30)38-24-22(33)21(32)18(11-27)37-25(24)36-16-10-15(29)23(35-2)20(31)13(16)7-8-26/h3-7,9,15-16,18,20-25,27-29,31-33H,10-11H2,1-2H3/b6-4+,13-7-
InChIKey
KZBHGKPXLHDZDW-VKIZFATHSA-N
Compound name
[2-[(2E)-2-(cyanomethylidene)-3,5-dihydroxy-4-methoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

537.18463 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.19191 216.3
[M+Na]+ 560.17385 221.3
[M+NH4]+ 555.21845 212.7
[M+K]+ 576.14779 218.1
[M-H]- 536.17735 208.3
[M+Na-2H]- 558.15930 210.3
[M]+ 537.18408 213.0
[M]- 537.18518 213.0
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.