CID 131752751

15-epibetanidin 5-[e-feruloyl-(->3)-apiosyl-(1->2)-glucoside]

Structural Information

Molecular Formula
C39H43N2O20
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC2(COC(C2O)OC3C(C(C(OC3OC4=C(C=C5C(=C4)CC([N+]5=C/C=C/6\CC(NC(=C6)C(=O)O)C(=O)O)C(=O)O)O)CO)O)O)CO)O
InChI
InChI=1S/C39H42N2O20/c1-56-26-10-17(2-4-24(26)44)3-5-29(46)61-39(15-43)16-57-38(33(39)49)60-32-31(48)30(47)28(14-42)59-37(32)58-27-12-19-11-23(36(54)55)41(22(19)13-25(27)45)7-6-18-8-20(34(50)51)40-21(9-18)35(52)53/h2-8,10,12-13,21,23,28,30-33,37-38,42-43,47-49H,9,11,14-16H2,1H3,(H5,44,45,46,50,51,52,53,54,55)/p+1
InChIKey
TWFHWAJPRJAJTL-UHFFFAOYSA-O
Compound name
(4E)-4-[2-[2-carboxy-5-[4,5-dihydroxy-3-[3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

859.2409 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.24818 267.0
[M+Na]+ 882.23012 270.6
[M+NH4]+ 877.27472 269.8
[M+K]+ 898.20406 273.7
[M-H]- 858.23362 264.1
[M+Na-2H]- 880.21557 283.8
[M]+ 859.24035 268.3
[M]- 859.24145 268.3
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.