PubChemLite - Futibatinib (C22H22N6O3)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1)C#CC2=NN(C3=NC=NC(=C23)N)[C@H]4CCN(C4)C(=O)C=C)OC

InChI

InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1

InChIKey

KEIPNCCJPRMIAX-HNNXBMFYSA-N

Compound name

1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

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]+	419.18260	200.9
[M+Na]+	441.16454	212.7
[M+NH4]+	436.20914	201.5
[M+K]+	457.13848	207.2
[M-H]-	417.16804	194.8
[M+Na-2H]-	439.14999	201.9
[M]+	418.17477	199.8
[M]-	418.17587	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.18260

200.9

[M+Na]+

441.16454

212.7

[M+NH4]+

436.20914

201.5

[M+K]+

457.13848

207.2

[M-H]-

417.16804

194.8

[M+Na-2H]-

439.14999

201.9

[M]+

418.17477

199.8

[M]-

418.17587

199.8

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

Futibatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe