CID 101740989

3-[(2s,3r,4s,5r,6r)-6-[[(2r,3s,4s,5r,6s)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid

Structural Information

Molecular Formula
C32H37O19
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)OC)O)OC)O)O)O)O)O)O)O)OC(=O)CC(=O)O
InChI
InChI=1S/C32H36O19/c1-11-29(51-22(37)9-21(35)36)26(41)28(43)31(47-11)46-10-20-24(39)25(40)27(42)32(50-20)49-19-8-14-15(34)6-13(33)7-16(14)48-30(19)12-4-17(44-2)23(38)18(5-12)45-3/h4-8,11,20,24-29,31-32,39-43H,9-10H2,1-3H3,(H3-,33,34,35,36,38)/p+1/t11-,20+,24+,25-,26-,27+,28+,29-,31+,32+/m0/s1
InChIKey
SWOZHJRGJSGUJO-WHZCUQESSA-O
Compound name
3-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

725.19293 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.20021 255.5
[M+Na]+ 748.18215 260.3
[M-H]- 724.18565 253.2
[M+NH4]+ 743.22675 258.4
[M+K]+ 764.15609 254.1
[M+H-H2O]+ 708.19019 249.7
[M+HCOO]- 770.19113 259.9
[M+CH3COO]- 784.20678 263.4
[M+Na-2H]- 746.16760 282.1
[M]+ 725.19238 278.6
[M]- 725.19348 278.6
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.