PubChemLite - Selpercatinib (C29H31N7O3)

Structural Information

Molecular Formula

SMILES

CC(C)(COC1=CN2C(=C(C=N2)C#N)C(=C1)C3=CN=C(C=C3)N4CC5CC(C4)N5CC6=CN=C(C=C6)OC)O

InChI

InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3

InChIKey

XIIOFHFUYBLOLW-UHFFFAOYSA-N

Compound name

6-(2-hydroxy-2-methylpropoxy)-4-[6-[6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridin-3-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile

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]+	526.25612	226.6
[M+Na]+	548.23806	232.0
[M-H]-	524.24156	223.3
[M+NH4]+	543.28266	223.1
[M+K]+	564.21200	225.8
[M+H-H2O]+	508.24610	202.9
[M+HCOO]-	570.24704	225.7
[M+CH3COO]-	584.26269	227.4
[M+Na-2H]-	546.22351	228.4
[M]+	525.24829	233.7
[M]-	525.24939	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.25612

226.6

[M+Na]+

548.23806

232.0

[M-H]-

524.24156

223.3

[M+NH4]+

543.28266

223.1

[M+K]+

564.21200

225.8

[M+H-H2O]+

508.24610

202.9

[M+HCOO]-

570.24704

225.7

[M+CH3COO]-

584.26269

227.4

[M+Na-2H]-

546.22351

228.4

[M]+

525.24829

233.7

[M]-

525.24939

233.7

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

Selpercatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe