CID 53481648

5-hydroxytryptophol glucuronide

Structural Information

Molecular Formula
C16H21NO7
SMILES
C1=CC2=C(C=C1O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=CN2)CCO
InChI
InChI=1S/C16H21NO7/c18-4-3-8-6-17-11-2-1-9(5-10(8)11)23-16-15(22)14(21)13(20)12(7-19)24-16/h1-2,5-6,12-22H,3-4,7H2/t12-,13-,14+,15-,16+/m1/s1
InChIKey
MYNVMBICAGQOMG-LJIZCISZSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

339.1318 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.13908 175.1
[M+Na]+ 362.12102 181.6
[M-H]- 338.12452 174.8
[M+NH4]+ 357.16562 185.0
[M+K]+ 378.09496 177.9
[M+H-H2O]+ 322.12906 168.7
[M+HCOO]- 384.13000 186.2
[M+CH3COO]- 398.14565 198.7
[M+Na-2H]- 360.10647 175.2
[M]+ 339.13125 174.5
[M]- 339.13235 174.5
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