CID 131769970

Melatonin glucuronide

Structural Information

Molecular Formula
C19H24N2O8
SMILES
CC(=O)NCCC1=CN(C2=C1C=C(C=C2)OC)C3C(C(C(C(O3)C(=O)O)O)O)O
InChI
InChI=1S/C19H24N2O8/c1-9(22)20-6-5-10-8-21(13-4-3-11(28-2)7-12(10)13)18-16(25)14(23)15(24)17(29-18)19(26)27/h3-4,7-8,14-18,23-25H,5-6H2,1-2H3,(H,20,22)(H,26,27)
InChIKey
GXNGLFUTEZJKRQ-UHFFFAOYSA-N
Compound name
6-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.15326 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.16054 192.3
[M+Na]+ 431.14248 197.8
[M-H]- 407.14598 194.7
[M+NH4]+ 426.18708 200.2
[M+K]+ 447.11642 196.3
[M+H-H2O]+ 391.15052 185.2
[M+HCOO]- 453.15146 204.8
[M+CH3COO]- 467.16711 221.3
[M+Na-2H]- 429.12793 189.8
[M]+ 408.15271 194.7
[M]- 408.15381 194.7
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.