CID 162642262

Kushenol o

Structural Information

Molecular Formula
C27H30O13
SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O
InChI
InChI=1S/C27H30O13/c1-35-13-4-2-12(3-5-13)16-9-36-18-8-14(6-7-15(18)20(16)29)39-27-25(34)23(32)22(31)19(40-27)11-38-26-24(33)21(30)17(28)10-37-26/h2-9,17,19,21-28,30-34H,10-11H2,1H3/t17-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1
InChIKey
YKLQOTMQENGJJX-CNJCLPMASA-N
Compound name
3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.16864 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.17592 229.7
[M+Na]+ 585.15786 232.3
[M-H]- 561.16136 237.5
[M+NH4]+ 580.20246 225.9
[M+K]+ 601.13180 235.7
[M+H-H2O]+ 545.16590 217.9
[M+HCOO]- 607.16684 232.6
[M+CH3COO]- 621.18249 248.3
[M+Na-2H]- 583.14331 256.6
[M]+ 562.16809 232.3
[M]- 562.16919 232.3
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.