CID 131752134

Betanidin 5-[e-feruloyl-(->5)-apiosyl-(1->2)-glucoside]

Structural Information

Molecular Formula
C39H43N2O20
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OCC2(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)O)O
InChI
InChI=1S/C39H42N2O20/c1-56-26-10-17(2-4-24(26)43)3-5-29(45)57-15-39(55)16-58-38(33(39)48)61-32-31(47)30(46)28(14-42)60-37(32)59-27-12-19-11-23(36(53)54)41(22(19)13-25(27)44)7-6-18-8-20(34(49)50)40-21(9-18)35(51)52/h2-8,10,12-13,21,23,28,30-33,37-38,42,46-48,55H,9,11,14-16H2,1H3,(H5,43,44,45,49,50,51,52,53,54)/p+1
InChIKey
KNQKLMDWXLOVGM-UHFFFAOYSA-O
Compound name
(4E)-4-[2-[2-carboxy-5-[3-[3,4-dihydroxy-4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-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

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.24818 260.7
[M+Na]+ 882.23012 264.2
[M-H]- 858.23362 259.5
[M+NH4]+ 877.27472 263.0
[M+K]+ 898.20406 262.5
[M+H-H2O]+ 842.23816 248.9
[M+HCOO]- 904.23910 264.1
[M+CH3COO]- 918.25475 267.3
[M+Na-2H]- 880.21557 276.6
[M]+ 859.24035 281.4
[M]- 859.24145 281.4
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.