CID 7099940

10367-11-0

Structural Information

Molecular Formula
C13H16O8
SMILES
C1=CC=C(C(=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1
InChIKey
TZPBMNKOLMSJPF-BZNQNGANSA-N
Compound name
2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

130
Patents

300.0845 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.09178 163.2
[M+Na]+ 323.07372 168.5
[M-H]- 299.07722 164.1
[M+NH4]+ 318.11832 173.4
[M+K]+ 339.04766 167.5
[M+H-H2O]+ 283.08176 156.6
[M+HCOO]- 345.08270 175.7
[M+CH3COO]- 359.09835 192.9
[M+Na-2H]- 321.05917 163.3
[M]+ 300.08395 161.6
[M]- 300.08505 161.6
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