PubChemLite - Ethamidindole (C24H27N5O2)

Structural Information

Molecular Formula

SMILES

C1CN2CC3=C(CC2CN1CCNC(=O)C4=CC=C(C=C4)C(=O)N)C5=CC=CC=C5N3

InChI

InChI=1S/C24H27N5O2/c25-23(30)16-5-7-17(8-6-16)24(31)26-9-10-28-11-12-29-15-22-20(13-18(29)14-28)19-3-1-2-4-21(19)27-22/h1-8,18,27H,9-15H2,(H2,25,30)(H,26,31)

InChIKey

MIFGBHJILJHNJS-UHFFFAOYSA-N

Compound name

4-N-[2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl]benzene-1,4-dicarboxamide

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]+	418.22374	196.2
[M+Na]+	440.20568	199.9
[M-H]-	416.20918	198.7
[M+NH4]+	435.25028	204.8
[M+K]+	456.17962	192.6
[M+H-H2O]+	400.21372	185.4
[M+HCOO]-	462.21466	207.2
[M+CH3COO]-	476.23031	202.1
[M+Na-2H]-	438.19113	197.6
[M]+	417.21591	190.7
[M]-	417.21701	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.22374

196.2

[M+Na]+

440.20568

199.9

[M-H]-

416.20918

198.7

[M+NH4]+

435.25028

204.8

[M+K]+

456.17962

192.6

[M+H-H2O]+

400.21372

185.4

[M+HCOO]-

462.21466

207.2

[M+CH3COO]-

476.23031

202.1

[M+Na-2H]-

438.19113

197.6

[M]+

417.21591

190.7

[M]-

417.21701

190.7

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

Ethamidindole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe