CID 85950298

Cyclic 3-hydroxy melatonin

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₃

SMILES

CC(=O)N1CCC2(C1NC3=C2C=C(C=C3)OC)O

InChI

InChI=1S/C13H16N2O3/c1-8(16)15-6-5-13(17)10-7-9(18-2)3-4-11(10)14-12(13)15/h3-4,7,12,14,17H,5-6H2,1-2H3

InChIKey

VADOSKJWFKUPQF-UHFFFAOYSA-N

Compound name

1-(8b-hydroxy-7-methoxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 30
Patents: 248.11609 Da
Monoisotopic Mass: 0.4
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]+	249.123366	156.9
[M+Na]+	271.105308	165.9
[M-H]-	247.108814	157.7
[M+NH4]+	266.149913	178.1
[M+K]+	287.079248	162.0
[M+H-H2O]+	231.113350	151.5
[M+HCOO]-	293.114291	172.7
[M+CH3COO]-	307.129941	168.4
[M+Na-2H]-	269.090756	158.9
[M]+	248.11554142	156.4
[M]-	248.11663858	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe