CID 118753597

Chembl3544796

Structural Information

Molecular Formula
C21H22O10
SMILES
CC(C1=CC(=CC=C1)OC2=CC=C(C=C2)O)C(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C21H22O10/c1-10(11-3-2-4-14(9-11)29-13-7-5-12(22)6-8-13)20(28)31-21-17(25)15(23)16(24)18(30-21)19(26)27/h2-10,15-18,21-25H,1H3,(H,26,27)/t10?,15-,16-,17+,18-,21?/m0/s1
InChIKey
FKKQKZNFGTWILG-RFILDUPKSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[3-(4-hydroxyphenoxy)phenyl]propanoyloxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.1213 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12858 197.1
[M+Na]+ 457.11052 205.6
[M+NH4]+ 452.15512 198.9
[M+K]+ 473.08446 205.4
[M-H]- 433.11402 198.3
[M+Na-2H]- 455.09597 198.1
[M]+ 434.12075 198.0
[M]- 434.12185 198.0
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.