PubChemLite - 2-n-[4-(2'-ethoxyphenyl)]piperazinyl])-4-amino-n-dimethylpropylpyrimido[5,4-b]indole (C28H37N7O)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=CC=C1N2CCN(CC2)CC3=NC4=C(C(=N3)NCCCN(C)C)NC5=CC=CC=C54

InChI

InChI=1S/C28H37N7O/c1-4-36-24-13-8-7-12-23(24)35-18-16-34(17-19-35)20-25-31-26-21-10-5-6-11-22(21)30-27(26)28(32-25)29-14-9-15-33(2)3/h5-8,10-13,30H,4,9,14-20H2,1-3H3,(H,29,31,32)

InChIKey

PKMFUTJPKJMXCK-UHFFFAOYSA-N

Compound name

N-[2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5H-pyrimido[5,4-b]indol-4-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]+	488.31325	220.3
[M+Na]+	510.29519	224.2
[M-H]-	486.29869	224.2
[M+NH4]+	505.33979	223.3
[M+K]+	526.26913	215.9
[M+H-H2O]+	470.30323	205.8
[M+HCOO]-	532.30417	232.5
[M+CH3COO]-	546.31982	224.9
[M+Na-2H]-	508.28064	221.4
[M]+	487.30542	220.4
[M]-	487.30652	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.31325

220.3

[M+Na]+

510.29519

224.2

[M-H]-

486.29869

224.2

[M+NH4]+

505.33979

223.3

[M+K]+

526.26913

215.9

[M+H-H2O]+

470.30323

205.8

[M+HCOO]-

532.30417

232.5

[M+CH3COO]-

546.31982

224.9

[M+Na-2H]-

508.28064

221.4

[M]+

487.30542

220.4

[M]-

487.30652

220.4

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-dimethylpropylpyrimido[5,4-b]indole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe