PubChemLite - Tuspetinib (C29H33ClN6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(C[C@@H](N1)C)CC2=CC(=CC(=C2)NC3=NC=C(C(=N3)C4=CNC5=C4C=CC(=C5)C)Cl)C6CC6

InChI

InChI=1S/C29H33ClN6/c1-17-4-7-24-25(12-31-27(24)8-17)28-26(30)13-32-29(35-28)34-23-10-20(9-22(11-23)21-5-6-21)16-36-14-18(2)33-19(3)15-36/h4,7-13,18-19,21,31,33H,5-6,14-16H2,1-3H3,(H,32,34,35)/t18-,19+

InChIKey

FZLSDZZNPXXBBB-KDURUIRLSA-N

Compound name

5-chloro-N-[3-cyclopropyl-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-amine

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]+	501.25278	227.4
[M+Na]+	523.23472	236.4
[M-H]-	499.23822	234.1
[M+NH4]+	518.27932	225.2
[M+K]+	539.20866	223.2
[M+H-H2O]+	483.24276	214.8
[M+HCOO]-	545.24370	234.3
[M+CH3COO]-	559.25935	231.6
[M+Na-2H]-	521.22017	223.3
[M]+	500.24495	227.2
[M]-	500.24605	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.25278

227.4

[M+Na]+

523.23472

236.4

[M-H]-

499.23822

234.1

[M+NH4]+

518.27932

225.2

[M+K]+

539.20866

223.2

[M+H-H2O]+

483.24276

214.8

[M+HCOO]-

545.24370

234.3

[M+CH3COO]-

559.25935

231.6

[M+Na-2H]-

521.22017

223.3

[M]+

500.24495

227.2

[M]-

500.24605

227.2

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

Tuspetinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe