CID 90657834

3-[[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-7-oxo-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C39H38O21
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O
InChI
InChI=1S/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-40,42-43,48-53H,13-15H2,(H,44,45)/b8-3+/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1
InChIKey
GHBMOLNNKFIAQQ-NMSUJPDISA-N
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

842.19055 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.19783 275.7
[M+Na]+ 865.17977 278.7
[M-H]- 841.18327 276.0
[M+NH4]+ 860.22437 277.8
[M+K]+ 881.15371 272.3
[M+H-H2O]+ 825.18781 266.5
[M+HCOO]- 887.18875 278.8
[M+CH3COO]- 901.20440 281.9
[M+Na-2H]- 863.16522 300.1
[M]+ 842.19000 291.3
[M]- 842.19110 291.3
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.