CID 14132337

32142-31-7

Structural Information

Molecular Formula
C14H18O9
SMILES
COC1=C(C=CC(=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1
InChIKey
JYFOSWJYZIVJPO-YGEZULPYSA-N
Compound name
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

330.0951 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.10238 171.5
[M+Na]+ 353.08432 179.7
[M+NH4]+ 348.12892 174.3
[M+K]+ 369.05826 179.3
[M-H]- 329.08782 171.0
[M+Na-2H]- 351.06977 171.1
[M]+ 330.09455 171.9
[M]- 330.09565 171.9
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