PubChemLite - 2-n-[4-(2'-ethoxyphenyl)]piperazinyl])-4-amino-n-diethylethylpyrimido[5,4-b]indole (C29H39N7O)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCNC1=NC(=NC2=C1NC3=CC=CC=C32)CN4CCN(CC4)C5=CC=CC=C5OCC

InChI

InChI=1S/C29H39N7O/c1-4-34(5-2)16-15-30-29-28-27(22-11-7-8-12-23(22)31-28)32-26(33-29)21-35-17-19-36(20-18-35)24-13-9-10-14-25(24)37-6-3/h7-14,31H,4-6,15-21H2,1-3H3,(H,30,32,33)

InChIKey

DBFVOLJQFLNWFR-UHFFFAOYSA-N

Compound name

N-[2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5H-pyrimido[5,4-b]indol-4-yl]-N',N'-diethylethane-1,2-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]+	502.32888	224.2
[M+Na]+	524.31082	227.7
[M-H]-	500.31432	227.9
[M+NH4]+	519.35542	226.6
[M+K]+	540.28476	219.2
[M+H-H2O]+	484.31886	209.6
[M+HCOO]-	546.31980	236.1
[M+CH3COO]-	560.33545	228.4
[M+Na-2H]-	522.29627	224.9
[M]+	501.32105	224.7
[M]-	501.32215	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.32888

224.2

[M+Na]+

524.31082

227.7

[M-H]-

500.31432

227.9

[M+NH4]+

519.35542

226.6

[M+K]+

540.28476

219.2

[M+H-H2O]+

484.31886

209.6

[M+HCOO]-

546.31980

236.1

[M+CH3COO]-

560.33545

228.4

[M+Na-2H]-

522.29627

224.9

[M]+

501.32105

224.7

[M]-

501.32215

224.7

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

2-n-[4-(2'-ethoxyphenyl)]piperazinyl])-4-amino-n-diethylethylpyrimido[5,4-b]indole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe