PubChemLite - 4-pyridinecarboxamide, n-[2-[[4-(2-amino-4-thiazolyl)phenyl]amino]-2-oxoethyl]-n-[(2,6-dimethylphenyl)methyl]- (C26H25N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)CN(CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N)C(=O)C4=CC=NC=C4

InChI

InChI=1S/C26H25N5O2S/c1-17-4-3-5-18(2)22(17)14-31(25(33)20-10-12-28-13-11-20)15-24(32)29-21-8-6-19(7-9-21)23-16-34-26(27)30-23/h3-13,16H,14-15H2,1-2H3,(H2,27,30)(H,29,32)

InChIKey

RGZPUNVNJBAIOK-UHFFFAOYSA-N

Compound name

N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-[(2,6-dimethylphenyl)methyl]pyridine-4-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]+	472.18016	213.4
[M+Na]+	494.16210	218.3
[M-H]-	470.16560	224.8
[M+NH4]+	489.20670	219.9
[M+K]+	510.13604	212.1
[M+H-H2O]+	454.17014	202.0
[M+HCOO]-	516.17108	231.2
[M+CH3COO]-	530.18673	221.0
[M+Na-2H]-	492.14755	211.5
[M]+	471.17233	215.5
[M]-	471.17343	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.18016

213.4

[M+Na]+

494.16210

218.3

[M-H]-

470.16560

224.8

[M+NH4]+

489.20670

219.9

[M+K]+

510.13604

212.1

[M+H-H2O]+

454.17014

202.0

[M+HCOO]-

516.17108

231.2

[M+CH3COO]-

530.18673

221.0

[M+Na-2H]-

492.14755

211.5

[M]+

471.17233

215.5

[M]-

471.17343

215.5

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

4-pyridinecarboxamide, n-[2-[[4-(2-amino-4-thiazolyl)phenyl]amino]-2-oxoethyl]-n-[(2,6-dimethylphenyl)methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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