PubChemLite - Abt-279 (C21H25N5O3)

Structural Information

Molecular Formula

SMILES

CC1(CCN(CC1)C2=NC=CC(=C2)C(=O)O)NCC(=O)N3[C@H](CC[C@H]3C#N)C#C

InChI

InChI=1S/C21H25N5O3/c1-3-16-4-5-17(13-22)26(16)19(27)14-24-21(2)7-10-25(11-8-21)18-12-15(20(28)29)6-9-23-18/h1,6,9,12,16-17,24H,4-5,7-8,10-11,14H2,2H3,(H,28,29)/t16-,17-/m0/s1

InChIKey

FIMRNLAKAARHPD-IRXDYDNUSA-N

Compound name

2-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid

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]+	396.20302	190.1
[M+Na]+	418.18496	196.7
[M-H]-	394.18846	190.2
[M+NH4]+	413.22956	195.2
[M+K]+	434.15890	188.9
[M+H-H2O]+	378.19300	171.8
[M+HCOO]-	440.19394	192.6
[M+CH3COO]-	454.20959	236.5
[M+Na-2H]-	416.17041	185.1
[M]+	395.19519	177.2
[M]-	395.19629	177.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.20302

190.1

[M+Na]+

418.18496

196.7

[M-H]-

394.18846

190.2

[M+NH4]+

413.22956

195.2

[M+K]+

434.15890

188.9

[M+H-H2O]+

378.19300

171.8

[M+HCOO]-

440.19394

192.6

[M+CH3COO]-

454.20959

236.5

[M+Na-2H]-

416.17041

185.1

[M]+

395.19519

177.2

[M]-

395.19629

177.2

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

Abt-279

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe