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]+ 427.10238 195.1
[M+Na]+ 449.08432 202.2
[M-H]- 425.08782 199.8
[M+NH4]+ 444.12892 201.4
[M+K]+ 465.05826 200.0
[M+H-H2O]+ 409.09236 186.2
[M+HCOO]- 471.09330 210.0
[M+CH3COO]- 485.10895 220.6
[M+Na-2H]- 447.06977 191.9
[M]+ 426.09455 198.4
[M]- 426.09565 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.