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
2
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]+ 353.086716 174.5
[M+Na]+ 375.068658 182.1
[M-H]- 351.072164 179.1
[M+NH4]+ 370.113263 183.2
[M+K]+ 391.042598 182.4
[M+H-H2O]+ 335.076700 167.2
[M+HCOO]- 397.077641 186.4
[M+CH3COO]- 411.093291 207.6
[M+Na-2H]- 373.054106 176.3
[M]+ 352.07889142 177.0
[M]- 352.07998858 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.