CID 124202061

Dihyroxy-1h-indole glucuronide i

Structural Information

Molecular Formula
C14H15NO8
SMILES
C1=CNC2=CC(=C(C=C21)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C14H15NO8/c16-7-3-5-1-2-15-6(5)4-8(7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14-19H,(H,20,21)/t9-,10-,11+,12-,14+/m1/s1
InChIKey
IAHCDPVIVIKDFJ-DIACKHNESA-N
Compound name
(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(5-hydroxy-1H-indol-6-yl)oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

325.07977 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.08705 167.5
[M+Na]+ 348.06899 174.6
[M-H]- 324.07249 167.7
[M+NH4]+ 343.11359 177.7
[M+K]+ 364.04293 172.2
[M+H-H2O]+ 308.07703 161.5
[M+HCOO]- 370.07797 178.6
[M+CH3COO]- 384.09362 195.8
[M+Na-2H]- 346.05444 167.8
[M]+ 325.07922 166.5
[M]- 325.08032 166.5
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

No patent data available for this compound.