CID 168876

Salicylacyl glucuronide

Structural Information

Molecular Formula
C13H14O9
SMILES
C1=CC=C(C(=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O
InChI
InChI=1S/C13H14O9/c14-6-4-2-1-3-5(6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13-17H,(H,18,19)/t7-,8-,9+,10-,13-/m0/s1
InChIKey
IXVVXKRKCLJCKA-UNLLLRGISA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxybenzoyl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

11
Patents

314.06378 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07106 164.0
[M+Na]+ 337.05300 169.1
[M-H]- 313.05650 165.0
[M+NH4]+ 332.09760 173.4
[M+K]+ 353.02694 168.9
[M+H-H2O]+ 297.06104 157.4
[M+HCOO]- 359.06198 175.8
[M+CH3COO]- 373.07763 195.3
[M+Na-2H]- 335.03845 163.2
[M]+ 314.06323 162.4
[M]- 314.06433 162.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.