CID 29753

19716-84-8

Structural Information

Molecular Formula

C₁₇H₂₄N₂O₂

SMILES

CCCCCCC(=O)OC1=CC2=C(C=C1)NC=C2CCN

InChI

InChI=1S/C17H24N2O2/c1-2-3-4-5-6-17(20)21-14-7-8-16-15(11-14)13(9-10-18)12-19-16/h7-8,11-12,19H,2-6,9-10,18H2,1H3

InChIKey

MXZRUQNXSANXGF-UHFFFAOYSA-N

Compound name

[3-(2-aminoethyl)-1H-indol-5-yl] heptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 288.18378 Da
Monoisotopic Mass: 2.8
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]+	289.191056	170.6
[M+Na]+	311.172998	177.3
[M-H]-	287.176504	171.7
[M+NH4]+	306.217603	186.9
[M+K]+	327.146938	172.3
[M+H-H2O]+	271.181040	163.1
[M+HCOO]-	333.181981	191.8
[M+CH3COO]-	347.197631	202.5
[M+Na-2H]-	309.158446	172.5
[M]+	288.18323142	173.5
[M]-	288.18432858	173.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe