PubChemLite - Brn 4559197 (C21H25N5)

Structural Information

Molecular Formula

SMILES

CC1=C2C=CN=C(C2=C(C3=C1NC4=C3C=NC=C4)C)NCCCN(C)C

InChI

InChI=1S/C21H25N5/c1-13-15-6-10-24-21(23-8-5-11-26(3)4)19(15)14(2)18-16-12-22-9-7-17(16)25-20(13)18/h6-7,9-10,12,25H,5,8,11H2,1-4H3,(H,23,24)

InChIKey

WZKJBRQGAGGPNN-UHFFFAOYSA-N

Compound name

N-(2,9-dimethyl-6,13,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-7-yl)-N',N'-dimethylpropane-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]+	348.21828	185.9
[M+Na]+	370.20022	201.4
[M+NH4]+	365.24482	194.1
[M+K]+	386.17416	194.0
[M-H]-	346.20372	190.1
[M+Na-2H]-	368.18567	191.9
[M]+	347.21045	189.4
[M]-	347.21155	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

348.21828

185.9

[M+Na]+

370.20022

201.4

[M+NH4]+

365.24482

194.1

[M+K]+

386.17416

194.0

[M-H]-

346.20372

190.1

[M+Na-2H]-

368.18567

191.9

[M]+

347.21045

189.4

[M]-

347.21155

189.4

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

Brn 4559197

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe