PubChemLite - 2-n-[4-(2'-ethoxyphenyl)]piperazinyl])-4-amino-n-dimethylethylpyrimido[5,4-b]indole (C27H35N7O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H35N7O/c1-4-35-23-12-8-7-11-22(23)34-17-15-33(16-18-34)19-24-30-25-20-9-5-6-10-21(20)29-26(25)27(31-24)28-13-14-32(2)3/h5-12,29H,4,13-19H2,1-3H3,(H,28,30,31)

InChIKey

MLEINDDNMJFZKB-UHFFFAOYSA-N

Compound name

N-[2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5H-pyrimido[5,4-b]indol-4-yl]-N',N'-dimethylethane-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]+	474.29758	216.3
[M+Na]+	496.27952	220.8
[M-H]-	472.28302	220.4
[M+NH4]+	491.32412	219.9
[M+K]+	512.25346	212.6
[M+H-H2O]+	456.28756	202.1
[M+HCOO]-	518.28850	228.9
[M+CH3COO]-	532.30415	221.3
[M+Na-2H]-	494.26497	217.9
[M]+	473.28975	216.2
[M]-	473.29085	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.29758

216.3

[M+Na]+

496.27952

220.8

[M-H]-

472.28302

220.4

[M+NH4]+

491.32412

219.9

[M+K]+

512.25346

212.6

[M+H-H2O]+

456.28756

202.1

[M+HCOO]-

518.28850

228.9

[M+CH3COO]-

532.30415

221.3

[M+Na-2H]-

494.26497

217.9

[M]+

473.28975

216.2

[M]-

473.29085

216.2

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-dimethylethylpyrimido[5,4-b]indole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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