PubChemLite - Boditrectinib (C23H24F2N6O)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](N(C1)C2=NC3=C(C=NN3C=C2)/C=C/C(=O)N4CCNCC4)C5=C(C=CC(=C5)F)F

InChI

InChI=1S/C23H24F2N6O/c24-17-4-5-19(25)18(14-17)20-2-1-10-30(20)21-7-11-31-23(28-21)16(15-27-31)3-6-22(32)29-12-8-26-9-13-29/h3-7,11,14-15,20,26H,1-2,8-10,12-13H2/b6-3+/t20-/m1/s1

InChIKey

BQFYCHBYISNPFW-SQZHUTIHSA-N

Compound name

(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-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]+	439.20525	205.8
[M+Na]+	461.18719	212.2
[M-H]-	437.19069	207.9
[M+NH4]+	456.23179	210.0
[M+K]+	477.16113	202.5
[M+H-H2O]+	421.19523	190.8
[M+HCOO]-	483.19617	212.9
[M+CH3COO]-	497.21182	210.8
[M+Na-2H]-	459.17264	199.3
[M]+	438.19742	198.2
[M]-	438.19852	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.20525

205.8

[M+Na]+

461.18719

212.2

[M-H]-

437.19069

207.9

[M+NH4]+

456.23179

210.0

[M+K]+

477.16113

202.5

[M+H-H2O]+

421.19523

190.8

[M+HCOO]-

483.19617

212.9

[M+CH3COO]-

497.21182

210.8

[M+Na-2H]-

459.17264

199.3

[M]+

438.19742

198.2

[M]-

438.19852

198.2

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

Boditrectinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe