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
2
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]+ 409.160536 192.3
[M+Na]+ 431.142478 197.8
[M-H]- 407.145984 194.7
[M+NH4]+ 426.187083 200.2
[M+K]+ 447.116418 196.3
[M+H-H2O]+ 391.150520 185.2
[M+HCOO]- 453.151461 204.8
[M+CH3COO]- 467.167111 221.3
[M+Na-2H]- 429.127926 189.8
[M]+ 408.15271142 194.7
[M]- 408.15380858 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.