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

1
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

patents stripe