PubChemLite - Jab-2485 (C25H28ClF2N5O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@](CCN1CC2=C(C(=CC=C2)Cl)F)(CC3=NC(=C(C(=C3)C)F)NC4=NNC(=C4)C)C(=O)O

InChI

InChI=1S/C25H28ClF2N5O2/c1-14-9-18(29-23(21(14)27)30-20-10-15(2)31-32-20)12-25(24(34)35)7-8-33(16(3)11-25)13-17-5-4-6-19(26)22(17)28/h4-6,9-10,16H,7-8,11-13H2,1-3H3,(H,34,35)(H2,29,30,31,32)/t16-,25-/m1/s1

InChIKey

CEONSWRDFKMFNM-PUAOIOHZSA-N

Compound name

(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-4-methyl-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]+	504.19725	219.5
[M+Na]+	526.17919	227.4
[M-H]-	502.18269	222.4
[M+NH4]+	521.22379	223.9
[M+K]+	542.15313	217.9
[M+H-H2O]+	486.18723	206.3
[M+HCOO]-	548.18817	224.7
[M+CH3COO]-	562.20382	224.7
[M+Na-2H]-	524.16464	213.6
[M]+	503.18942	217.0
[M]-	503.19052	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.19725

219.5

[M+Na]+

526.17919

227.4

[M-H]-

502.18269

222.4

[M+NH4]+

521.22379

223.9

[M+K]+

542.15313

217.9

[M+H-H2O]+

486.18723

206.3

[M+HCOO]-

548.18817

224.7

[M+CH3COO]-

562.20382

224.7

[M+Na-2H]-

524.16464

213.6

[M]+

503.18942

217.0

[M]-

503.19052

217.0

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

Jab-2485

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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