CID 102404325

[(2s,3s,4s,5r,6s)-4-acetyloxy-6-[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate

Structural Information

Molecular Formula
C31H34O16
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C31H34O16/c1-11-26(43-12(2)33)30(44-13(3)34)25(41)31(42-11)47-29-24(40)23(39)20(10-32)46-28(29)22-17(37)8-16(36)21-18(38)9-19(45-27(21)22)14-4-6-15(35)7-5-14/h4-9,11,20,23-26,28-32,35-37,39-41H,10H2,1-3H3/t11-,20+,23+,24-,25+,26-,28-,29+,30-,31-/m0/s1
InChIKey
YSGRAAYVNSIFGD-LPSKBFPWSA-N
Compound name
[(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.1847 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.19198 249.1
[M+Na]+ 685.17392 252.4
[M-H]- 661.17742 247.0
[M+NH4]+ 680.21852 250.9
[M+K]+ 701.14786 246.2
[M+H-H2O]+ 645.18196 240.9
[M+HCOO]- 707.18290 252.5
[M+CH3COO]- 721.19855 256.3
[M+Na-2H]- 683.15937 273.2
[M]+ 662.18415 262.4
[M]- 662.18525 262.4
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.