CID 101949832

3-[[(2r,3s,4s,5r,6s)-6-[3-[(2s,3r,4s,5s,6r)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxychromenylium-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C34H37O23
SMILES
COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O
InChI
InChI=1S/C34H36O23/c1-50-17-3-11(2-15(36)25(17)43)32-18(55-34-31(49)29(47)27(45)20(57-34)10-52-24(42)8-22(39)40)6-13-14(35)4-12(5-16(13)54-32)53-33-30(48)28(46)26(44)19(56-33)9-51-23(41)7-21(37)38/h2-6,19-20,26-31,33-34,44-49H,7-10H2,1H3,(H4-,35,36,37,38,39,40,43)/p+1/t19-,20-,26-,27-,28+,29+,30-,31-,33-,34-/m1/s1
InChIKey
KFNIYQMLDQZODP-JAHVNIELSA-O
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxychromenylium-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

813.17255 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.17983 265.9
[M+Na]+ 836.16177 268.8
[M-H]- 812.16527 265.6
[M+NH4]+ 831.20637 268.6
[M+K]+ 852.13571 263.3
[M+H-H2O]+ 796.16981 259.8
[M+HCOO]- 858.17075 269.8
[M+CH3COO]- 872.18640 273.0
[M+Na-2H]- 834.14722 293.3
[M]+ 813.17200 288.5
[M]- 813.17310 288.5
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.