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

9
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

literature stripe

Patent stripe

patents stripe