PubChemLite - 3-pyridinecarboxamide, n-(cyclohexylmethyl)-n-[2-[[4-[2-(methylamino)-4-thiazolyl]phenyl]amino]-2-oxoethyl]- (C25H29N5O2S)

Structural Information

Molecular Formula

SMILES

CNC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)CN(CC3CCCCC3)C(=O)C4=CN=CC=C4

InChI

InChI=1S/C25H29N5O2S/c1-26-25-29-22(17-33-25)19-9-11-21(12-10-19)28-23(31)16-30(15-18-6-3-2-4-7-18)24(32)20-8-5-13-27-14-20/h5,8-14,17-18H,2-4,6-7,15-16H2,1H3,(H,26,29)(H,28,31)

InChIKey

BXNHQKBYRHUNSO-UHFFFAOYSA-N

Compound name

N-(cyclohexylmethyl)-N-[2-[4-[2-(methylamino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]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]+	464.21148	207.4
[M+Na]+	486.19342	208.0
[M-H]-	462.19692	217.3
[M+NH4]+	481.23802	213.7
[M+K]+	502.16736	203.0
[M+H-H2O]+	446.20146	195.8
[M+HCOO]-	508.20240	222.1
[M+CH3COO]-	522.21805	213.6
[M+Na-2H]-	484.17887	205.9
[M]+	463.20365	205.2
[M]-	463.20475	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.21148

207.4

[M+Na]+

486.19342

208.0

[M-H]-

462.19692

217.3

[M+NH4]+

481.23802

213.7

[M+K]+

502.16736

203.0

[M+H-H2O]+

446.20146

195.8

[M+HCOO]-

508.20240

222.1

[M+CH3COO]-

522.21805

213.6

[M+Na-2H]-

484.17887

205.9

[M]+

463.20365

205.2

[M]-

463.20475

205.2

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

3-pyridinecarboxamide, n-(cyclohexylmethyl)-n-[2-[[4-[2-(methylamino)-4-thiazolyl]phenyl]amino]-2-oxoethyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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