PubChemLite - Mk-0626 (C22H24F2N6O2)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)[C@@H](C1=CC=C(C=C1)C2=CN3C(=NC=N3)C=C2)[C@@H](C(=O)N4CCC(C4)(F)F)N

InChI

InChI=1S/C22H24F2N6O2/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/h3-8,11,13,18-19H,9-10,12,25H2,1-2H3/t18-,19-/m0/s1

InChIKey

HOLMVLAGEPDFQK-OALUTQOASA-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)phenyl]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]+	443.20015	199.6
[M+Na]+	465.18209	205.1
[M-H]-	441.18559	204.5
[M+NH4]+	460.22669	209.0
[M+K]+	481.15603	201.3
[M+H-H2O]+	425.19013	187.4
[M+HCOO]-	487.19107	214.1
[M+CH3COO]-	501.20672	236.0
[M+Na-2H]-	463.16754	196.3
[M]+	442.19232	197.7
[M]-	442.19342	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.20015

199.6

[M+Na]+

465.18209

205.1

[M-H]-

441.18559

204.5

[M+NH4]+

460.22669

209.0

[M+K]+

481.15603

201.3

[M+H-H2O]+

425.19013

187.4

[M+HCOO]-

487.19107

214.1

[M+CH3COO]-

501.20672

236.0

[M+Na-2H]-

463.16754

196.3

[M]+

442.19232

197.7

[M]-

442.19342

197.7

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

Mk-0626

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe