PubChemLite - (2s,3s)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-n,n-dimethyl-4-oxo-2-(trans-4-[1,2,4]triazolo[1,5-a]pyridin-6-ylcyclohexyl)butanamide (C22H30F2N6O2)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)[C@@H](C1CCC(CC1)C2=CN3C(=NC=N3)C=C2)[C@@H](C(=O)N4CCC(C4)(F)F)N

InChI

InChI=1S/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h7-8,11,13-15,18-19H,3-6,9-10,12,25H2,1-2H3/t14?,15?,18-,19-/m0/s1

InChIKey

JNAZOMVWUGPITI-BURPLHJFSA-N

Compound name

(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-6-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]+	449.24712	202.5
[M+Na]+	471.22906	205.2
[M-H]-	447.23256	206.1
[M+NH4]+	466.27366	211.5
[M+K]+	487.20300	202.0
[M+H-H2O]+	431.23710	190.4
[M+HCOO]-	493.23804	212.7
[M+CH3COO]-	507.25369	237.2
[M+Na-2H]-	469.21451	196.3
[M]+	448.23929	196.4
[M]-	448.24039	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.24712

202.5

[M+Na]+

471.22906

205.2

[M-H]-

447.23256

206.1

[M+NH4]+

466.27366

211.5

[M+K]+

487.20300

202.0

[M+H-H2O]+

431.23710

190.4

[M+HCOO]-

493.23804

212.7

[M+CH3COO]-

507.25369

237.2

[M+Na-2H]-

469.21451

196.3

[M]+

448.23929

196.4

[M]-

448.24039

196.4

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

(2s,3s)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-n,n-dimethyl-4-oxo-2-(trans-4-[1,2,4]triazolo[1,5-a]pyridin-6-ylcyclohexyl)butanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe