CID 21578036

[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-methylbutanoate

Structural Information

Molecular Formula
C26H28O11
SMILES
CCC(C)C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)O)CO)O)O
InChI
InChI=1S/C26H28O11/c1-3-11(2)26(34)37-25-22(33)21(32)18(10-27)36-24(25)20-15(30)8-14(29)19-16(31)9-17(35-23(19)20)12-4-6-13(28)7-5-12/h4-9,11,18,21-22,24-25,27-30,32-33H,3,10H2,1-2H3/t11?,18-,21-,22+,24+,25-/m1/s1
InChIKey
WEAUPFXXCUHVAE-CEQOHUSQSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.16315 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.17043 220.8
[M+Na]+ 539.15237 225.1
[M-H]- 515.15587 225.5
[M+NH4]+ 534.19697 220.9
[M+K]+ 555.12631 226.0
[M+H-H2O]+ 499.16041 211.1
[M+HCOO]- 561.16135 226.3
[M+CH3COO]- 575.17700 240.6
[M+Na-2H]- 537.13782 216.3
[M]+ 516.16260 223.9
[M]- 516.16370 223.9
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.