CID 131770044

Di-hydroxymelatonin

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₄

SMILES

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

InChI

InChI=1S/C13H16N2O4/c1-7(16)14-4-3-8-6-15-9-5-10(17)13(19-2)12(18)11(8)9/h5-6,15,17-18H,3-4H2,1-2H3,(H,14,16)

InChIKey

UEZDFVJSDBULCI-UHFFFAOYSA-N

Compound name

N-[2-(4,6-dihydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 264.111 Da
Monoisotopic Mass: 0.9
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]+	265.118276	157.8
[M+Na]+	287.100218	166.9
[M-H]-	263.103724	158.2
[M+NH4]+	282.144823	174.3
[M+K]+	303.074158	162.8
[M+H-H2O]+	247.108260	151.8
[M+HCOO]-	309.109201	178.2
[M+CH3COO]-	323.124851	193.4
[M+Na-2H]-	285.085666	160.8
[M]+	264.11045142	160.3
[M]-	264.11154858	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe