PubChemLite - Afuresertib (C18H17Cl2FN4OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1

InChIKey

AFJRDFWMXUECEW-LBPRGKRZSA-N

Compound name

N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-2-methylpyrazol-3-yl)thiophene-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]+	427.05568	196.6
[M+Na]+	449.03762	207.1
[M-H]-	425.04112	203.4
[M+NH4]+	444.08222	209.3
[M+K]+	465.01156	199.1
[M+H-H2O]+	409.04566	188.3
[M+HCOO]-	471.04660	205.4
[M+CH3COO]-	485.06225	206.2
[M+Na-2H]-	447.02307	190.9
[M]+	426.04785	202.6
[M]-	426.04895	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.05568

196.6

[M+Na]+

449.03762

207.1

[M-H]-

425.04112

203.4

[M+NH4]+

444.08222

209.3

[M+K]+

465.01156

199.1

[M+H-H2O]+

409.04566

188.3

[M+HCOO]-

471.04660

205.4

[M+CH3COO]-

485.06225

206.2

[M+Na-2H]-

447.02307

190.9

[M]+

426.04785

202.6

[M]-

426.04895

202.6

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

Afuresertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe