PubChemLite - Tas-119 (C23H22Cl2FN5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NN1)NC2=C(C=CC(=N2)CC3(CCN(CC3)C(=O)C4=C(C(=CC=C4)Cl)Cl)C(=O)O)F

InChI

InChI=1S/C23H22Cl2FN5O3/c1-13-11-18(30-29-13)28-20-17(26)6-5-14(27-20)12-23(22(33)34)7-9-31(10-8-23)21(32)15-3-2-4-16(24)19(15)25/h2-6,11H,7-10,12H2,1H3,(H,33,34)(H2,27,28,29,30)

InChIKey

PLAVWQHGBMTMFR-UHFFFAOYSA-N

Compound name

1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl]methyl]piperidine-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]+	506.11565	211.6
[M+Na]+	528.09759	223.8
[M+NH4]+	523.14219	216.4
[M+K]+	544.07153	217.7
[M-H]-	504.10109	213.9
[M+Na-2H]-	526.08304	218.5
[M]+	505.10782	214.3
[M]-	505.10892	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.11565

211.6

[M+Na]+

528.09759

223.8

[M+NH4]+

523.14219

216.4

[M+K]+

544.07153

217.7

[M-H]-

504.10109

213.9

[M+Na-2H]-

526.08304

218.5

[M]+

505.10782

214.3

[M]-

505.10892

214.3

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

Tas-119

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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