CID 21578034

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

Structural Information

Molecular Formula
C27H30O11
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)OC)CO)O)O
InChI
InChI=1S/C27H30O11/c1-4-12(2)27(34)38-26-23(33)22(32)19(11-28)37-25(26)21-18(35-3)10-16(31)20-15(30)9-17(36-24(20)21)13-5-7-14(29)8-6-13/h5-10,12,19,22-23,25-26,28-29,31-33H,4,11H2,1-3H3/t12?,19-,22-,23+,25+,26-/m1/s1
InChIKey
NMPAISVEPHNOCP-XYQODNNLSA-N
Compound name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-8-yl]-6-(hydroxymethyl)oxan-3-yl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.17883 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.18611 224.7
[M+Na]+ 553.16805 229.0
[M-H]- 529.17155 230.5
[M+NH4]+ 548.21265 224.9
[M+K]+ 569.14199 230.4
[M+H-H2O]+ 513.17609 214.5
[M+HCOO]- 575.17703 231.3
[M+CH3COO]- 589.19268 244.9
[M+Na-2H]- 551.15350 220.1
[M]+ 530.17828 229.7
[M]- 530.17938 229.7
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.