PubChemLite - Rociletinib (C27H28F3N7O3)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F)OC

InChI

InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)

InChIKey

HUFOZJXAKZVRNJ-UHFFFAOYSA-N

Compound name

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

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]+	556.22788	233.4
[M+Na]+	578.20982	236.8
[M-H]-	554.21332	236.5
[M+NH4]+	573.25442	230.5
[M+K]+	594.18376	229.3
[M+H-H2O]+	538.21786	216.8
[M+HCOO]-	600.21880	243.2
[M+CH3COO]-	614.23445	259.2
[M+Na-2H]-	576.19527	232.5
[M]+	555.22005	226.9
[M]-	555.22115	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.22788

233.4

[M+Na]+

578.20982

236.8

[M-H]-

554.21332

236.5

[M+NH4]+

573.25442

230.5

[M+K]+

594.18376

229.3

[M+H-H2O]+

538.21786

216.8

[M+HCOO]-

600.21880

243.2

[M+CH3COO]-

614.23445

259.2

[M+Na-2H]-

576.19527

232.5

[M]+

555.22005

226.9

[M]-

555.22115

226.9

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

Rociletinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe