PubChemLite - Eratrectinib (C21H22FN7O)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]2C3=C(CCN(NC(=O)C4=C5N=C(N2C1)C=CN5N=C4)C6CC6)N=CC(=C3)F

InChI

InChI=1S/C21H22FN7O/c22-13-10-15-17(23-11-13)5-8-28(14-3-4-14)26-21(30)16-12-24-29-9-6-19(25-20(16)29)27-7-1-2-18(15)27/h6,9-12,14,18H,1-5,7-8H2,(H,26,30)/t18-/m1/s1

InChIKey

URXMBXJZRCIDQB-GOSISDBHSA-N

Compound name

(6R)-15-cyclopropyl-9-fluoro-2,11,15,16,20,21,24-heptazapentacyclo[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]+	408.19426	204.4
[M+Na]+	430.17620	215.1
[M-H]-	406.17970	200.6
[M+NH4]+	425.22080	206.0
[M+K]+	446.15014	205.9
[M+H-H2O]+	390.18424	196.3
[M+HCOO]-	452.18518	209.2
[M+CH3COO]-	466.20083	208.6
[M+Na-2H]-	428.16165	201.7
[M]+	407.18643	201.9
[M]-	407.18753	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.19426

204.4

[M+Na]+

430.17620

215.1

[M-H]-

406.17970

200.6

[M+NH4]+

425.22080

206.0

[M+K]+

446.15014

205.9

[M+H-H2O]+

390.18424

196.3

[M+HCOO]-

452.18518

209.2

[M+CH3COO]-

466.20083

208.6

[M+Na-2H]-

428.16165

201.7

[M]+

407.18643

201.9

[M]-

407.18753

201.9

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

Eratrectinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe