CID 164146

Cassiaside

Structural Information

Molecular Formula
C20H20O9
SMILES
CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C20H20O9/c1-8-5-10(22)15-12(27-8)6-9-3-2-4-11(14(9)17(15)24)28-20-19(26)18(25)16(23)13(7-21)29-20/h2-6,13,16,18-21,23-26H,7H2,1H3/t13-,16-,18+,19-,20-/m1/s1
InChIKey
SBVZTBIAKFTNIJ-CZNQJBLBSA-N
Compound name
5-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[g]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

38
Patents

404.11072 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.117996 191.0
[M+Na]+ 427.099938 199.9
[M-H]- 403.103444 195.7
[M+NH4]+ 422.144543 198.2
[M+K]+ 443.073878 199.0
[M+H-H2O]+ 387.107980 182.6
[M+HCOO]- 449.108921 201.4
[M+CH3COO]- 463.124571 218.3
[M+Na-2H]- 425.085386 193.7
[M]+ 404.11017142 195.3
[M]- 404.11126858 195.3
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.