PubChemLite - Ivosidenib (C28H22ClF3N6O3)

Structural Information

Molecular Formula

SMILES

C1CC(=O)N([C@@H]1C(=O)N(C2=CC(=CN=C2)F)[C@@H](C3=CC=CC=C3Cl)C(=O)NC4CC(C4)(F)F)C5=NC=CC(=C5)C#N

InChI

InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1

InChIKey

WIJZXSAJMHAVGX-DHLKQENFSA-N

Compound name

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide

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]+	583.14668	230.2
[M+Na]+	605.12862	235.7
[M+NH4]+	600.17322	227.4
[M+K]+	621.10256	227.8
[M-H]-	581.13212	222.6
[M+Na-2H]-	603.11407	230.9
[M]+	582.13885	227.1
[M]-	582.13995	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.14668

230.2

[M+Na]+

605.12862

235.7

[M+NH4]+

600.17322

227.4

[M+K]+

621.10256

227.8

[M-H]-

581.13212

222.6

[M+Na-2H]-

603.11407

230.9

[M]+

582.13885

227.1

[M]-

582.13995

227.1

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

Ivosidenib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe