CID 370653

Nsc644015

Structural Information

Molecular Formula
C20H24O9
SMILES
C1=CC(=C(C=C1CCC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
InChI
InChI=1S/C20H24O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h3-8,16-27H,1-2,9H2
InChIKey
ZDERHTNASMIUMZ-UHFFFAOYSA-N
Compound name
2-[3-[2-(3,4-dihydroxyphenyl)ethyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.14203 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.14931 193.9
[M+Na]+ 431.13125 198.4
[M-H]- 407.13475 195.6
[M+NH4]+ 426.17585 198.4
[M+K]+ 447.10519 195.9
[M+H-H2O]+ 391.13929 185.4
[M+HCOO]- 453.14023 202.9
[M+CH3COO]- 467.15588 213.2
[M+Na-2H]- 429.11670 191.2
[M]+ 408.14148 192.6
[M]- 408.14258 192.6
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.