CID 163093567

[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-[3-hydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate

Structural Information

Molecular Formula
C34H34O18
SMILES
C1=CC(=CC=C1C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)CO)O)O)O
InChI
InChI=1S/C34H34O18/c35-10-21-26(42)29(45)32(52-33(47)12-1-4-14(37)5-2-12)31(49-21)24-17(40)9-20-23(27(24)43)16(39)8-19(48-20)13-3-6-18(15(38)7-13)50-34-30(46)28(44)25(41)22(11-36)51-34/h1-9,21-22,25-26,28-32,34-38,40-46H,10-11H2/t21-,22-,25-,26-,28+,29+,30-,31+,32-,34-/m1/s1
InChIKey
KTLHNQIKDFYBAF-HFVPCUTGSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.1745 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.18178 256.0
[M+Na]+ 753.16372 260.9
[M-H]- 729.16722 254.2
[M+NH4]+ 748.20832 258.4
[M+K]+ 769.13766 255.6
[M+H-H2O]+ 713.17176 248.2
[M+HCOO]- 775.17270 259.9
[M+CH3COO]- 789.18835 263.4
[M+Na-2H]- 751.14917 280.4
[M]+ 730.17395 270.9
[M]- 730.17505 270.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.