PubChemLite - Chembl1583158 (C24H24N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4CCCO4)C(=O)NCC5=CN=CC=C5

InChI

InChI=1S/C24H24N6O3/c1-15-5-3-9-29-21(15)28-22-19(24(29)32)11-18(20(25)30(22)14-17-7-4-10-33-17)23(31)27-13-16-6-2-8-26-12-16/h2-3,5-6,8-9,11-12,17,25H,4,7,10,13-14H2,1H3,(H,27,31)

InChIKey

XPXWHWPEIBBBCJ-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

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]+	445.19826	207.8
[M+Na]+	467.18020	216.3
[M-H]-	443.18370	215.4
[M+NH4]+	462.22480	212.8
[M+K]+	483.15414	209.5
[M+H-H2O]+	427.18824	195.1
[M+HCOO]-	489.18918	224.0
[M+CH3COO]-	503.20483	215.5
[M+Na-2H]-	465.16565	211.0
[M]+	444.19043	209.3
[M]-	444.19153	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.19826

207.8

[M+Na]+

467.18020

216.3

[M-H]-

443.18370

215.4

[M+NH4]+

462.22480

212.8

[M+K]+

483.15414

209.5

[M+H-H2O]+

427.18824

195.1

[M+HCOO]-

489.18918

224.0

[M+CH3COO]-

503.20483

215.5

[M+Na-2H]-

465.16565

211.0

[M]+

444.19043

209.3

[M]-

444.19153

209.3

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

Chembl1583158

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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