CID 154699599

Ns00117355

Structural Information

Molecular Formula
C16H16O9
SMILES
CC1=CC2=C(C=C1)OC(=O)C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C16H16O9/c1-6-2-3-8-7(4-6)9(5-10(17)23-8)24-16-13(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
FTVGAEZOOOWWQS-JHZZJYKESA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-methyl-2-oxochromen-4-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.07944 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.08672 174.5
[M+Na]+ 375.06866 182.1
[M-H]- 351.07216 179.1
[M+NH4]+ 370.11326 183.2
[M+K]+ 391.04260 182.4
[M+H-H2O]+ 335.07670 167.2
[M+HCOO]- 397.07764 186.4
[M+CH3COO]- 411.09329 207.6
[M+Na-2H]- 373.05411 176.3
[M]+ 352.07889 177.0
[M]- 352.07999 177.0
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.