CID 74977686

Scoparin 2''-xyloside

Structural Information

Molecular Formula
C27H30O15
SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O)O
InChI
InChI=1S/C27H30O15/c1-38-16-4-9(2-3-10(16)29)15-6-13(32)18-11(30)5-12(31)19(24(18)40-15)25-26(22(36)21(35)17(7-28)41-25)42-27-23(37)20(34)14(33)8-39-27/h2-6,14,17,20-23,25-31,33-37H,7-8H2,1H3
InChIKey
ZMXRYFUILUMXHH-UHFFFAOYSA-N
Compound name
8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.15845 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.16573 232.6
[M+Na]+ 617.14767 233.3
[M+NH4]+ 612.19227 232.5
[M+K]+ 633.12161 239.1
[M-H]- 593.15117 226.1
[M+Na-2H]- 615.13312 251.5
[M]+ 594.15790 230.5
[M]- 594.15900 230.5
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.