PubChemLite - Nsc74588 (C27H25ClN4O2)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCNC4=C5C(=CC(=C4)OC)C=CC=N5

InChI

InChI=1S/C27H25ClN4O2/c1-33-19-7-9-23-22(15-19)27(21-8-6-18(28)14-24(21)32-23)31-12-4-11-29-25-16-20(34-2)13-17-5-3-10-30-26(17)25/h3,5-10,13-16,29H,4,11-12H2,1-2H3,(H,31,32)

InChIKey

RXDZLKUJCJDOBW-UHFFFAOYSA-N

Compound name

N'-(6-chloro-2-methoxyacridin-9-yl)-N-(6-methoxyquinolin-8-yl)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]+	473.17388	213.6
[M+Na]+	495.15582	222.8
[M-H]-	471.15932	219.7
[M+NH4]+	490.20042	222.0
[M+K]+	511.12976	214.3
[M+H-H2O]+	455.16386	201.0
[M+HCOO]-	517.16480	228.3
[M+CH3COO]-	531.18045	221.4
[M+Na-2H]-	493.14127	221.2
[M]+	472.16605	221.2
[M]-	472.16715	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.17388

213.6

[M+Na]+

495.15582

222.8

[M-H]-

471.15932

219.7

[M+NH4]+

490.20042

222.0

[M+K]+

511.12976

214.3

[M+H-H2O]+

455.16386

201.0

[M+HCOO]-

517.16480

228.3

[M+CH3COO]-

531.18045

221.4

[M+Na-2H]-

493.14127

221.2

[M]+

472.16605

221.2

[M]-

472.16715

221.2

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

Nsc74588

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe