PubChemLite - Pralsetinib (C27H32FN9O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NN1)NC2=NC(=NC(=C2)C)C3CCC(CC3)(C(=O)N[C@@H](C)C4=CN=C(C=C4)N5C=C(C=N5)F)OC

InChI

InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1

InChIKey

GBLBJPZSROAGMF-SIYOEGHHSA-N

Compound name

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide

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]+	534.27358	219.8
[M+Na]+	556.25552	225.2
[M-H]-	532.25902	226.2
[M+NH4]+	551.30012	219.4
[M+K]+	572.22946	217.4
[M+H-H2O]+	516.26356	205.1
[M+HCOO]-	578.26450	231.1
[M+CH3COO]-	592.28015	224.3
[M+Na-2H]-	554.24097	216.9
[M]+	533.26575	217.9
[M]-	533.26685	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.27358

219.8

[M+Na]+

556.25552

225.2

[M-H]-

532.25902

226.2

[M+NH4]+

551.30012

219.4

[M+K]+

572.22946

217.4

[M+H-H2O]+

516.26356

205.1

[M+HCOO]-

578.26450

231.1

[M+CH3COO]-

592.28015

224.3

[M+Na-2H]-

554.24097

216.9

[M]+

533.26575

217.9

[M]-

533.26685

217.9

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

Pralsetinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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