CID 2134

Ametantrone

Structural Information

Molecular Formula

C₂₂H₂₈N₄O₄

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NCCNCCO)NCCNCCO

InChI

InChI=1S/C22H28N4O4/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30/h1-6,23-28H,7-14H2

InChIKey

FFGSXKJJVBXWCY-UHFFFAOYSA-N

Compound name

1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 94
References: 12006
Patents: 412.21106 Da
Monoisotopic Mass: 1.7
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]+	413.21834	190.7
[M+Na]+	435.20028	194.1
[M-H]-	411.20378	192.3
[M+NH4]+	430.24488	200.7
[M+K]+	451.17422	188.8
[M+H-H2O]+	395.20832	181.8
[M+HCOO]-	457.20926	210.9
[M+CH3COO]-	471.22491	235.6
[M+Na-2H]-	433.18573	196.1
[M]+	412.21051	191.1
[M]-	412.21161	191.1

Literature stripe

literature stripe

Patent stripe

patents stripe