PubChemLite - 1,3-propanediamine, n-(6-chloro-2-methoxy-9-acridinyl)-n'-(3-((6-chloro-2-methoxy-9-acridinyl)amino)propyl)- (C34H33Cl2N5O2)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCNCCCNC4=C5C=C(C=CC5=NC6=C4C=CC(=C6)Cl)OC

InChI

InChI=1S/C34H33Cl2N5O2/c1-42-23-7-11-29-27(19-23)33(25-9-5-21(35)17-31(25)40-29)38-15-3-13-37-14-4-16-39-34-26-10-6-22(36)18-32(26)41-30-12-8-24(43-2)20-28(30)34/h5-12,17-20,37H,3-4,13-16H2,1-2H3,(H,38,40)(H,39,41)

InChIKey

JXKNOHCXCIJXLN-UHFFFAOYSA-N

Compound name

N'-(6-chloro-2-methoxyacridin-9-yl)-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine

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]+	614.20838	243.6
[M+Na]+	636.19032	252.3
[M-H]-	612.19382	249.2
[M+NH4]+	631.23492	247.6
[M+K]+	652.16426	243.1
[M+H-H2O]+	596.19836	229.8
[M+HCOO]-	658.19930	252.5
[M+CH3COO]-	672.21495	248.5
[M+Na-2H]-	634.17577	250.3
[M]+	613.20055	255.1
[M]-	613.20165	255.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.20838

243.6

[M+Na]+

636.19032

252.3

[M-H]-

612.19382

249.2

[M+NH4]+

631.23492

247.6

[M+K]+

652.16426

243.1

[M+H-H2O]+

596.19836

229.8

[M+HCOO]-

658.19930

252.5

[M+CH3COO]-

672.21495

248.5

[M+Na-2H]-

634.17577

250.3

[M]+

613.20055

255.1

[M]-

613.20165

255.1

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

1,3-propanediamine, n-(6-chloro-2-methoxy-9-acridinyl)-n'-(3-((6-chloro-2-methoxy-9-acridinyl)amino)propyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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