PubChemLite - Uprosertib (C18H16Cl2F2N4O2)

Structural Information

Molecular Formula

SMILES

CN1C(=C(C=N1)Cl)C2=C(OC(=C2)C(=O)N[C@@H](CC3=CC(=C(C=C3)F)F)CN)Cl

InChI

InChI=1S/C18H16Cl2F2N4O2/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27)/t10-/m0/s1

InChIKey

AXTAPYRUEKNRBA-JTQLQIEISA-N

Compound name

N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-2-methylpyrazol-3-yl)furan-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]+	429.06911	193.3
[M+Na]+	451.05105	204.5
[M+NH4]+	446.09565	197.7
[M+K]+	467.02499	202.1
[M-H]-	427.05455	195.5
[M+Na-2H]-	449.03650	197.7
[M]+	428.06128	195.7
[M]-	428.06238	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.06911

193.3

[M+Na]+

451.05105

204.5

[M+NH4]+

446.09565

197.7

[M+K]+

467.02499

202.1

[M-H]-

427.05455

195.5

[M+Na-2H]-

449.03650

197.7

[M]+

428.06128

195.7

[M]-

428.06238

195.7

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

Uprosertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe