CID 6443140

86321-24-6

Structural Information

Molecular Formula
C16H18O10
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C16H18O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1
InChIKey
TWSIWBHKRJLZCF-MBAOVNHDSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

35
Patents

370.09 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.09728 180.3
[M+Na]+ 393.07922 187.3
[M+NH4]+ 388.12382 181.5
[M+K]+ 409.05316 187.8
[M-H]- 369.08272 178.5
[M+Na-2H]- 391.06467 178.5
[M]+ 370.08945 179.9
[M]- 370.09055 179.9
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