PubChemLite - Chembl91223 (C23H27N7O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NO1)NC(=O)C2=CN=C(C=C2)C(=O)N3CCN(CC3)C4=C(C=CC=N4)NC(C)C

InChI

InChI=1S/C23H27N7O3/c1-15(2)26-18-5-4-8-24-21(18)29-9-11-30(12-10-29)23(32)19-7-6-17(14-25-19)22(31)27-20-13-16(3)33-28-20/h4-8,13-15,26H,9-12H2,1-3H3,(H,27,28,31)

InChIKey

VZDPFYHRBHPKPD-UHFFFAOYSA-N

Compound name

N-(5-methyl-1,2-oxazol-3-yl)-6-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]pyridine-3-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]+	450.22481	208.5
[M+Na]+	472.20675	211.7
[M-H]-	448.21025	215.3
[M+NH4]+	467.25135	209.2
[M+K]+	488.18069	207.4
[M+H-H2O]+	432.21479	195.0
[M+HCOO]-	494.21573	221.1
[M+CH3COO]-	508.23138	214.1
[M+Na-2H]-	470.19220	206.9
[M]+	449.21698	206.2
[M]-	449.21808	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.22481

208.5

[M+Na]+

472.20675

211.7

[M-H]-

448.21025

215.3

[M+NH4]+

467.25135

209.2

[M+K]+

488.18069

207.4

[M+H-H2O]+

432.21479

195.0

[M+HCOO]-

494.21573

221.1

[M+CH3COO]-

508.23138

214.1

[M+Na-2H]-

470.19220

206.9

[M]+

449.21698

206.2

[M]-

449.21808

206.2

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

Chembl91223

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe