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]+ 435.128576 195.4
[M+Na]+ 457.110518 198.0
[M-H]- 433.114024 199.0
[M+NH4]+ 452.155123 199.1
[M+K]+ 473.084458 198.4
[M+H-H2O]+ 417.118560 186.5
[M+HCOO]- 479.119501 204.8
[M+CH3COO]- 493.135151 220.7
[M+Na-2H]- 455.095966 191.5
[M]+ 434.12075142 195.2
[M]- 434.12184858 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.