CID 131751580

Mesembryanthin

Structural Information

Molecular Formula
C44H50O25
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC2C(C(COC2OC3C(C(C(OC3OC4=C(OC5=C(C4=O)C(=C(C(=C5)O)OC)O)C6=CC(=C(C=C6)O)OC)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O
InChI
InChI=1S/C44H50O25/c1-59-22-10-16(4-7-18(22)47)5-9-27(51)66-41-38(67-42-35(58)33(56)29(52)25(13-45)64-42)21(50)15-62-43(41)69-40-34(57)30(53)26(14-46)65-44(40)68-39-32(55)28-24(12-20(49)37(61-3)31(28)54)63-36(39)17-6-8-19(48)23(11-17)60-2/h4-12,21,25-26,29-30,33-35,38,40-50,52-54,56-58H,13-15H2,1-3H3/b9-5+
InChIKey
ISCKCKJULNOYCD-WEVVVXLNSA-N
Compound name
[2-[2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

978.2641 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.27138 298.0
[M+Na]+ 1001.2533 299.3
[M+NH4]+ 996.29792 299.5
[M+K]+ 1017.2273 305.2
[M-H]- 977.25682 294.7
[M+Na-2H]- 999.23877 323.1
[M]+ 978.26355 298.4
[M]- 978.26465 298.4
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.