CID 357890

Nsc617425

Structural Information

Molecular Formula
C22H18O9
SMILES
CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C
InChI
InChI=1S/C22H18O9/c1-10(23)30-21-17(12-3-6-14(25)7-4-12)19(28)20(29)18(22(21)31-11(2)24)13-5-8-15(26)16(27)9-13/h3-9,25-29H,1-2H3
InChIKey
ZJYMCBIUBPWIGC-UHFFFAOYSA-N
Compound name
[2-acetyloxy-3-(3,4-dihydroxyphenyl)-4,5-dihydroxy-6-(4-hydroxyphenyl)phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

426.0951 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.102376 195.1
[M+Na]+ 449.084318 202.2
[M-H]- 425.087824 199.8
[M+NH4]+ 444.128923 201.4
[M+K]+ 465.058258 200.0
[M+H-H2O]+ 409.092360 186.2
[M+HCOO]- 471.093301 210.0
[M+CH3COO]- 485.108951 220.6
[M+Na-2H]- 447.069766 191.9
[M]+ 426.09455142 198.4
[M]- 426.09564858 198.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.