PubChemLite - Empesertib (C29H26FN5O4S)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC=C(C=C1)F)C(=O)NC2=CC=C(C=C2)C3=CN4C(=NC(=N4)NC5=C(C=C(C=C5)S(=O)(=O)C)OC)C=C3

InChI

InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1

InChIKey

NRJKIOCCERLIDG-GOSISDBHSA-N

Compound name

(2R)-2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide

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]+	560.17623	232.4
[M+Na]+	582.15817	239.8
[M-H]-	558.16167	241.9
[M+NH4]+	577.20277	234.6
[M+K]+	598.13211	232.9
[M+H-H2O]+	542.16621	220.1
[M+HCOO]-	604.16715	245.4
[M+CH3COO]-	618.18280	238.6
[M+Na-2H]-	580.14362	233.6
[M]+	559.16840	237.6
[M]-	559.16950	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.17623

232.4

[M+Na]+

582.15817

239.8

[M-H]-

558.16167

241.9

[M+NH4]+

577.20277

234.6

[M+K]+

598.13211

232.9

[M+H-H2O]+

542.16621

220.1

[M+HCOO]-

604.16715

245.4

[M+CH3COO]-

618.18280

238.6

[M+Na-2H]-

580.14362

233.6

[M]+

559.16840

237.6

[M]-

559.16950

237.6

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

Empesertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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