PubChemLite - Ly3295668 (C24H26ClF2N5O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@](CCN1CC2=C(C(=CC=C2)Cl)F)(CC3=C(C=CC(=N3)NC4=NNC(=C4)C)F)C(=O)O

InChI

InChI=1S/C24H26ClF2N5O2/c1-14-10-21(31-30-14)29-20-7-6-18(26)19(28-20)12-24(23(33)34)8-9-32(15(2)11-24)13-16-4-3-5-17(25)22(16)27/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,33,34)(H2,28,29,30,31)/t15-,24-/m1/s1

InChIKey

YQQZZYYQTCPEAS-OYLFLEFRSA-N

Compound name

(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl]methyl]-2-methylpiperidine-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]+	490.18160	214.4
[M+Na]+	512.16354	225.5
[M+NH4]+	507.20814	218.8
[M+K]+	528.13748	219.0
[M-H]-	488.16704	215.9
[M+Na-2H]-	510.14899	220.4
[M]+	489.17377	216.4
[M]-	489.17487	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.18160

214.4

[M+Na]+

512.16354

225.5

[M+NH4]+

507.20814

218.8

[M+K]+

528.13748

219.0

[M-H]-

488.16704

215.9

[M+Na-2H]-

510.14899

220.4

[M]+

489.17377

216.4

[M]-

489.17487

216.4

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

Ly3295668

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe