CID 65096

6-sulfatoxymelatonin

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₆S

SMILES

CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OS(=O)(=O)O

InChI

InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)

InChIKey

QQEILXDLZRLTME-UHFFFAOYSA-N

Compound name

[3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl] hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 561
References: 340
Patents: 328.0729 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	329.08018	170.8
[M+Na]+	351.06212	179.4
[M-H]-	327.06562	172.2
[M+NH4]+	346.10672	185.3
[M+K]+	367.03606	175.9
[M+H-H2O]+	311.07016	164.9
[M+HCOO]-	373.07110	186.6
[M+CH3COO]-	387.08675	201.6
[M+Na-2H]-	349.04757	174.2
[M]+	328.07235	177.9
[M]-	328.07345	177.9

Literature stripe

literature stripe

Patent stripe

patents stripe