PubChemLite - Spebrutinib (C22H22FN5O3)

Structural Information

Molecular Formula

SMILES

COCCOC1=CC=C(C=C1)NC2=NC=C(C(=N2)NC3=CC(=CC=C3)NC(=O)C=C)F

InChI

InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)

InChIKey

KXBDTLQSDKGAEB-UHFFFAOYSA-N

Compound name

N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

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]+	424.17793	201.1
[M+Na]+	446.15987	212.5
[M+NH4]+	441.20447	204.9
[M+K]+	462.13381	205.4
[M-H]-	422.16337	205.1
[M+Na-2H]-	444.14532	209.1
[M]+	423.17010	203.4
[M]-	423.17120	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.17793

201.1

[M+Na]+

446.15987

212.5

[M+NH4]+

441.20447

204.9

[M+K]+

462.13381

205.4

[M-H]-

422.16337

205.1

[M+Na-2H]-

444.14532

209.1

[M]+

423.17010

203.4

[M]-

423.17120

203.4

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

Spebrutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe