PubChemLite - (4-methylpiperazin-1-yl)-diphenyl-[?] (C28H26N8)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2C3=NN=C(N3C4=CC=CC=C4N5C2=NN=C5C6=CC=CC=C6)C7=CC=CC=C7

InChI

InChI=1S/C28H26N8/c1-33-16-18-34(19-17-33)24-27-31-29-25(20-10-4-2-5-11-20)35(27)22-14-8-9-15-23(22)36-26(30-32-28(24)36)21-12-6-3-7-13-21/h2-15,24H,16-19H2,1H3

InChIKey

NGCXLJFPAIAORJ-UHFFFAOYSA-N

Compound name

7-(4-methylpiperazin-1-yl)-3,11-diphenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene

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]+	475.23534	220.0
[M+Na]+	497.21728	230.4
[M-H]-	473.22078	227.5
[M+NH4]+	492.26188	222.9
[M+K]+	513.19122	221.7
[M+H-H2O]+	457.22532	202.9
[M+HCOO]-	519.22626	228.7
[M+CH3COO]-	533.24191	225.4
[M+Na-2H]-	495.20273	218.3
[M]+	474.22751	216.8
[M]-	474.22861	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.23534

220.0

[M+Na]+

497.21728

230.4

[M-H]-

473.22078

227.5

[M+NH4]+

492.26188

222.9

[M+K]+

513.19122

221.7

[M+H-H2O]+

457.22532

202.9

[M+HCOO]-

519.22626

228.7

[M+CH3COO]-

533.24191

225.4

[M+Na-2H]-

495.20273

218.3

[M]+

474.22751

216.8

[M]-

474.22861

216.8

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

(4-methylpiperazin-1-yl)-diphenyl-[?]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe