CID 21578037

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

Structural Information

Molecular Formula
C26H28O12
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)O)CO)O)O
InChI
InChI=1S/C26H28O12/c1-3-10(2)26(35)38-25-22(34)21(33)18(9-27)37-24(25)20-15(31)7-14(30)19-16(32)8-17(36-23(19)20)11-4-5-12(28)13(29)6-11/h4-8,10,18,21-22,24-25,27-31,33-34H,3,9H2,1-2H3/t10?,18-,21-,22+,24+,25-/m1/s1
InChIKey
IXJHFORJGDOBHK-JXYLWMJSSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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

532.1581 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.16538 223.8
[M+Na]+ 555.14732 227.9
[M-H]- 531.15082 227.5
[M+NH4]+ 550.19192 222.7
[M+K]+ 571.12126 229.6
[M+H-H2O]+ 515.15536 214.1
[M+HCOO]- 577.15630 227.8
[M+CH3COO]- 591.17195 243.4
[M+Na-2H]- 553.13277 218.5
[M]+ 532.15755 227.1
[M]- 532.15865 227.1
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.