PubChemLite - Chembl90056 (C24H27N7O2)

Structural Information

Molecular Formula

SMILES

CCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=NC=C(C=C3)C(=O)NCC4=CC=CC=N4

InChI

InChI=1S/C24H27N7O2/c1-2-25-20-7-5-11-27-22(20)30-12-14-31(15-13-30)24(33)21-9-8-18(16-28-21)23(32)29-17-19-6-3-4-10-26-19/h3-11,16,25H,2,12-15,17H2,1H3,(H,29,32)

InChIKey

GPMQXABZAKCYRF-UHFFFAOYSA-N

Compound name

6-[4-[3-(ethylamino)pyridin-2-yl]piperazine-1-carbonyl]-N-(pyridin-2-ylmethyl)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]+	446.22991	207.6
[M+Na]+	468.21185	209.9
[M-H]-	444.21535	212.3
[M+NH4]+	463.25645	207.5
[M+K]+	484.18579	202.6
[M+H-H2O]+	428.21989	192.5
[M+HCOO]-	490.22083	220.5
[M+CH3COO]-	504.23648	212.2
[M+Na-2H]-	466.19730	210.3
[M]+	445.22208	202.7
[M]-	445.22318	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.22991

207.6

[M+Na]+

468.21185

209.9

[M-H]-

444.21535

212.3

[M+NH4]+

463.25645

207.5

[M+K]+

484.18579

202.6

[M+H-H2O]+

428.21989

192.5

[M+HCOO]-

490.22083

220.5

[M+CH3COO]-

504.23648

212.2

[M+Na-2H]-

466.19730

210.3

[M]+

445.22208

202.7

[M]-

445.22318

202.7

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

Chembl90056

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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