PubChemLite - 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	188.4
[M+Na]+	403.16532	201.0
[M+NH4]+	398.20992	193.8
[M+K]+	419.13926	197.5
[M-H]-	379.16882	186.9
[M+Na-2H]-	401.15077	188.5
[M]+	380.17555	189.3
[M]-	380.17665	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.18338

188.4

[M+Na]+

403.16532

201.0

[M+NH4]+

398.20992

193.8

[M+K]+

419.13926

197.5

[M-H]-

379.16882

186.9

[M+Na-2H]-

401.15077

188.5

[M]+

380.17555

189.3

[M]-

380.17665

189.3

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