PubChemLite - Gunagratinib (C22H25N5O4)

Structural Information

Molecular Formula

SMILES

CNC1=C(C(=NN1[C@H]2CCN(C2)C(=O)C=C)C#CC3=CC(=CC(=C3)OC)OC)C(=O)N

InChI

InChI=1S/C22H25N5O4/c1-5-19(28)26-9-8-15(13-26)27-22(24-2)20(21(23)29)18(25-27)7-6-14-10-16(30-3)12-17(11-14)31-4/h5,10-12,15,24H,1,8-9,13H2,2-4H3,(H2,23,29)/t15-/m0/s1

InChIKey

QFUIJOBJAQBGDH-HNNXBMFYSA-N

Compound name

3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-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]+	424.19792	201.5
[M+Na]+	446.17986	208.5
[M-H]-	422.18336	204.0
[M+NH4]+	441.22446	208.3
[M+K]+	462.15380	202.6
[M+H-H2O]+	406.18790	184.8
[M+HCOO]-	468.18884	213.8
[M+CH3COO]-	482.20449	234.4
[M+Na-2H]-	444.16531	193.9
[M]+	423.19009	196.1
[M]-	423.19119	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.19792

201.5

[M+Na]+

446.17986

208.5

[M-H]-

422.18336

204.0

[M+NH4]+

441.22446

208.3

[M+K]+

462.15380

202.6

[M+H-H2O]+

406.18790

184.8

[M+HCOO]-

468.18884

213.8

[M+CH3COO]-

482.20449

234.4

[M+Na-2H]-

444.16531

193.9

[M]+

423.19009

196.1

[M]-

423.19119

196.1

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

Gunagratinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe