PubChemLite - Chembl237566 (C22H31FN6O2)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)[C@@H](C1CCC(CC1)C2=CC=CC3=NC=NN32)[C@@H](C(=O)N4CC[C@@H](C4)F)N

InChI

InChI=1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/t14?,15?,16-,19-,20-/m0/s1

InChIKey

ZPWDKZWKUOYOHA-AJHRRDMJSA-N

Compound name

(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butanamide

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]+	431.25655	201.0
[M+Na]+	453.23849	202.4
[M-H]-	429.24199	205.6
[M+NH4]+	448.28309	208.6
[M+K]+	469.21243	199.4
[M+H-H2O]+	413.24653	189.2
[M+HCOO]-	475.24747	212.1
[M+CH3COO]-	489.26312	235.1
[M+Na-2H]-	451.22394	194.0
[M]+	430.24872	195.5
[M]-	430.24982	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.25655

201.0

[M+Na]+

453.23849

202.4

[M-H]-

429.24199

205.6

[M+NH4]+

448.28309

208.6

[M+K]+

469.21243

199.4

[M+H-H2O]+

413.24653

189.2

[M+HCOO]-

475.24747

212.1

[M+CH3COO]-

489.26312

235.1

[M+Na-2H]-

451.22394

194.0

[M]+

430.24872

195.5

[M]-

430.24982

195.5

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

Chembl237566

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe