CID 7573798

10019-60-0

Structural Information

Molecular Formula
C14H18O8
SMILES
COC(=O)C1=CC=CC=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C14H18O8/c1-20-13(19)7-4-2-3-5-8(7)21-14-12(18)11(17)10(16)9(6-15)22-14/h2-5,9-12,14-18H,6H2,1H3/t9-,10-,11+,12-,14-/m1/s1
InChIKey
ONKIQNFPVXNOBV-YGEZULPYSA-N
Compound name
methyl 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

13
Patents

314.10016 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10744 168.6
[M+Na]+ 337.08938 177.5
[M+NH4]+ 332.13398 172.4
[M+K]+ 353.06332 176.1
[M-H]- 313.09288 169.1
[M+Na-2H]- 335.07483 169.5
[M]+ 314.09961 169.5
[M]- 314.10071 169.5
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