CID 91553

6160-80-1

Structural Information

Molecular Formula
C16H16O9
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
InChIKey
ARQXEQLMMNGFDU-JHZZJYKESA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

116
References

2903
Patents

352.07944 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.08672 175.4
[M+Na]+ 375.06866 186.5
[M+NH4]+ 370.11326 179.2
[M+K]+ 391.04260 185.1
[M-H]- 351.07216 177.9
[M+Na-2H]- 373.05411 175.8
[M]+ 352.07889 177.3
[M]- 352.07999 177.3
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

patents stripe