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 195.4
[M+Na]+ 457.11052 198.0
[M-H]- 433.11402 199.0
[M+NH4]+ 452.15512 199.1
[M+K]+ 473.08446 198.4
[M+H-H2O]+ 417.11856 186.5
[M+HCOO]- 479.11950 204.8
[M+CH3COO]- 493.13515 220.7
[M+Na-2H]- 455.09597 191.5
[M]+ 434.12075 195.2
[M]- 434.12185 195.2
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.