CID 154700054

Ns00117764

Structural Information

Molecular Formula
C19H20O9
SMILES
C[C@@H](C1=CC2=C(C=C1)C=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/C19H20O9/c1-8(9-2-3-11-7-12(20)5-4-10(11)6-9)18(26)28-19-15(23)13(21)14(22)16(27-19)17(24)25/h2-8,13-16,19-23H,1H3,(H,24,25)/t8-,13-,14-,15+,16-,19?/m0/s1
InChIKey
WKYUVCYFVJKWHF-JSKICXPDSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2S)-2-(6-hydroxynaphthalen-2-yl)propanoyl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.11072 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.11800 186.5
[M+Na]+ 415.09994 194.9
[M+NH4]+ 410.14454 189.3
[M+K]+ 431.07388 194.5
[M-H]- 391.10344 186.5
[M+Na-2H]- 413.08539 185.7
[M]+ 392.11017 187.1
[M]- 392.11127 187.1
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.