PubChemLite - Agatoxin 489 (C26H47N7O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CN2)CC(=O)NCCCN(CCCNCCCNCCCCNCCCN)O

InChI

InChI=1S/C26H47N7O2/c27-11-5-14-28-12-3-4-13-29-15-6-16-30-17-7-19-33(35)20-8-18-31-26(34)21-23-22-32-25-10-2-1-9-24(23)25/h1-2,9-10,22,28-30,32,35H,3-8,11-21,27H2,(H,31,34)

InChIKey

LIURIBSBVUMOJS-UHFFFAOYSA-N

Compound name

N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(1H-indol-3-yl)acetamide

Related CIDs

2D Structure

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]+	490.38640	223.1
[M+Na]+	512.36834	224.0
[M+NH4]+	507.41294	225.0
[M+K]+	528.34228	220.1
[M-H]-	488.37184	224.3
[M+Na-2H]-	510.35379	222.8
[M]+	489.37857	222.5
[M]-	489.37967	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.38640

223.1

[M+Na]+

512.36834

224.0

[M+NH4]+

507.41294

225.0

[M+K]+

528.34228

220.1

[M-H]-

488.37184

224.3

[M+Na-2H]-

510.35379

222.8

[M]+

489.37857

222.5

[M]-

489.37967

222.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Agatoxin 489

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe