PubChemLite - Paltimatrectinib (C20H15F5N6)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](N(C1)C2=NC3=C(C=NN3C=C2)N4C=C(C=N4)C(F)(F)F)C5=C(C=CC(=C5)F)F

InChI

InChI=1S/C20H15F5N6/c21-13-3-4-15(22)14(8-13)16-2-1-6-29(16)18-5-7-30-19(28-18)17(10-27-30)31-11-12(9-26-31)20(23,24)25/h3-5,7-11,16H,1-2,6H2/t16-/m1/s1

InChIKey

FYPXPQSPRRZJCK-MRXNPFEDSA-N

Compound name

5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine

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]+	435.13512	195.9
[M+Na]+	457.11706	208.1
[M-H]-	433.12056	198.6
[M+NH4]+	452.16166	203.9
[M+K]+	473.09100	199.3
[M+H-H2O]+	417.12510	180.8
[M+HCOO]-	479.12604	206.5
[M+CH3COO]-	493.14169	203.8
[M+Na-2H]-	455.10251	190.8
[M]+	434.12729	192.4
[M]-	434.12839	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.13512

195.9

[M+Na]+

457.11706

208.1

[M-H]-

433.12056

198.6

[M+NH4]+

452.16166

203.9

[M+K]+

473.09100

199.3

[M+H-H2O]+

417.12510

180.8

[M+HCOO]-

479.12604

206.5

[M+CH3COO]-

493.14169

203.8

[M+Na-2H]-

455.10251

190.8

[M]+

434.12729

192.4

[M]-

434.12839

192.4

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

Paltimatrectinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe