CID 101633439

3-[[(2r,3s,4r,5r,6s)-3-(2-carboxyacetyl)oxy-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C42H41O24
SMILES
C1=CC(=CC=C1C=CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O
InChI
InChI=1S/C42H40O24/c43-19-5-1-17(2-6-19)3-8-31(51)59-15-27-34(54)35(55)37(57)41(64-27)63-26-12-21-24(61-39(26)18-4-7-22(45)23(46)9-18)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1
InChIKey
JJJMVXFRCMSVEA-QBMVVDGVSA-O
Compound name
3-[[(2R,3S,4R,5R,6S)-3-(2-carboxyacetyl)oxy-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

929.1988 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.20608 284.5
[M+Na]+ 952.18802 288.2
[M-H]- 928.19152 286.7
[M+NH4]+ 947.23262 288.1
[M+K]+ 968.16196 281.1
[M+H-H2O]+ 912.19606 276.4
[M+HCOO]- 974.19700 288.8
[M+CH3COO]- 988.21265 291.5
[M+Na-2H]- 950.17347 312.5
[M]+ 929.19825 312.3
[M]- 929.19935 312.3
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.