CID 3084023

1-salicylate glucuronide

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

6
References

13
Patents

314.06378 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07106 163.7
[M+Na]+ 337.05300 168.7
[M-H]- 313.05650 164.6
[M+NH4]+ 332.09760 173.0
[M+K]+ 353.02694 168.5
[M+H-H2O]+ 297.06104 157.0
[M+HCOO]- 359.06198 175.5
[M+CH3COO]- 373.07763 196.0
[M+Na-2H]- 335.03845 162.9
[M]+ 314.06323 162.2
[M]- 314.06433 162.2
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