PubChemLite - Cgp 74361a (C29H36ClN5O)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCC4=CC=C(C=C4)CN(CCCCN)CCCN

InChI

InChI=1S/C29H36ClN5O/c1-36-24-10-12-27-26(18-24)29(25-11-9-23(30)17-28(25)34-27)33-19-21-5-7-22(8-6-21)20-35(16-4-14-32)15-3-2-13-31/h5-12,17-18H,2-4,13-16,19-20,31-32H2,1H3,(H,33,34)

InChIKey

PLJMGRTVSJTBQM-UHFFFAOYSA-N

Compound name

N'-(3-aminopropyl)-N'-[[4-[[(6-chloro-2-methoxyacridin-9-yl)amino]methyl]phenyl]methyl]butane-1,4-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]+	506.26811	225.5
[M+Na]+	528.25005	230.6
[M-H]-	504.25355	231.5
[M+NH4]+	523.29465	232.7
[M+K]+	544.22399	222.7
[M+H-H2O]+	488.25809	213.8
[M+HCOO]-	550.25903	242.7
[M+CH3COO]-	564.27468	257.4
[M+Na-2H]-	526.23550	228.5
[M]+	505.26028	231.4
[M]-	505.26138	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.26811

225.5

[M+Na]+

528.25005

230.6

[M-H]-

504.25355

231.5

[M+NH4]+

523.29465

232.7

[M+K]+

544.22399

222.7

[M+H-H2O]+

488.25809

213.8

[M+HCOO]-

550.25903

242.7

[M+CH3COO]-

564.27468

257.4

[M+Na-2H]-

526.23550

228.5

[M]+

505.26028

231.4

[M]-

505.26138

231.4

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

Cgp 74361a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe