PubChemLite - Mrtx849 (C32H35ClFN7O2)

Structural Information

Molecular Formula

SMILES

CN1CCC[C@H]1COC2=NC3=C(CCN(C3)C4=CC=CC5=C4C(=CC=C5)Cl)C(=N2)N6CCN([C@H](C6)CC#N)C(=O)C(=C)F

InChI

InChI=1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1

InChIKey

PEMUGDMSUDYLHU-ZEQRLZLVSA-N

Compound name

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

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]+	604.25978	236.3
[M+Na]+	626.24172	241.6
[M-H]-	602.24522	235.2
[M+NH4]+	621.28632	232.8
[M+K]+	642.21566	227.9
[M+H-H2O]+	586.24976	213.2
[M+HCOO]-	648.25070	229.7
[M+CH3COO]-	662.26635	235.6
[M+Na-2H]-	624.22717	226.8
[M]+	603.25195	226.0
[M]-	603.25305	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.25978

236.3

[M+Na]+

626.24172

241.6

[M-H]-

602.24522

235.2

[M+NH4]+

621.28632

232.8

[M+K]+

642.21566

227.9

[M+H-H2O]+

586.24976

213.2

[M+HCOO]-

648.25070

229.7

[M+CH3COO]-

662.26635

235.6

[M+Na-2H]-

624.22717

226.8

[M]+

603.25195

226.0

[M]-

603.25305

226.0

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

Mrtx849

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe