Selitrectinib (C20H21FN6O)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCC2=C(C=C(C=N2)F)[C@H]3CCCN3C4=NC5=C(C=NN5C=C4)C(=O)N1

InChI

InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1

InChIKey

OEBIHOVSAMBXIB-SJKOYZFVSA-N

Compound name

(6R,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-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]+	381.18338	187.8
[M+Na]+	403.16532	197.5
[M-H]-	379.16882	182.5
[M+NH4]+	398.20992	196.6
[M+K]+	419.13926	190.7
[M+H-H2O]+	363.17336	179.6
[M+HCOO]-	425.17430	194.1
[M+CH3COO]-	439.18995	194.0
[M+Na-2H]-	401.15077	187.2
[M]+	380.17555	184.2
[M]-	380.17665	184.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.18338

187.8

[M+Na]+

403.16532

197.5

[M-H]-

379.16882

182.5

[M+NH4]+

398.20992

196.6

[M+K]+

419.13926

190.7

[M+H-H2O]+

363.17336

179.6

[M+HCOO]-

425.17430

194.1

[M+CH3COO]-

439.18995

194.0

[M+Na-2H]-

401.15077

187.2

[M]+

380.17555

184.2

[M]-

380.17665

184.2

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

Selitrectinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe