PubChemLite - Pirtobrutinib (C22H21F4N5O3)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(F)(F)F)N1C(=C(C(=N1)C2=CC=C(C=C2)CNC(=O)C3=C(C=CC(=C3)F)OC)C(=O)N)N

InChI

InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1

InChIKey

FWZAWAUZXYCBKZ-NSHDSACASA-N

Compound name

5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-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]+	480.16533	210.4
[M+Na]+	502.14727	217.0
[M-H]-	478.15077	212.9
[M+NH4]+	497.19187	215.8
[M+K]+	518.12121	211.8
[M+H-H2O]+	462.15531	197.1
[M+HCOO]-	524.15625	225.3
[M+CH3COO]-	538.17190	245.7
[M+Na-2H]-	500.13272	205.5
[M]+	479.15750	206.0
[M]-	479.15860	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.16533

210.4

[M+Na]+

502.14727

217.0

[M-H]-

478.15077

212.9

[M+NH4]+

497.19187

215.8

[M+K]+

518.12121

211.8

[M+H-H2O]+

462.15531

197.1

[M+HCOO]-

524.15625

225.3

[M+CH3COO]-

538.17190

245.7

[M+Na-2H]-

500.13272

205.5

[M]+

479.15750

206.0

[M]-

479.15860

206.0

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

Pirtobrutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe