PubChemLite - Tilpisertib (C33H33ClN8O)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CNC1=C2C=C(C=C(C2=NC=C1C#N)Cl)N[C@@H](C3=CC=CC4=C3C=CN(C4=O)C)C5=CN(N=N5)C67CC(C6)C7

InChI

InChI=1S/C33H33ClN8O/c1-32(2,3)18-37-28-20(15-35)16-36-29-25(28)10-21(11-26(29)34)38-30(27-17-42(40-39-27)33-12-19(13-33)14-33)23-6-5-7-24-22(23)8-9-41(4)31(24)43/h5-11,16-17,19,30,38H,12-14,18H2,1-4H3,(H,36,37)/t19?,30-,33?/m0/s1

InChIKey

VFGSKBLZRDRHOI-ZAGPDIDGSA-N

Compound name

6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

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]+	593.25388	230.4
[M+Na]+	615.23582	233.7
[M+NH4]+	610.28042	226.2
[M+K]+	631.20976	227.1
[M-H]-	591.23932	223.6
[M+Na-2H]-	613.22127	226.4
[M]+	592.24605	226.6
[M]-	592.24715	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.25388

230.4

[M+Na]+

615.23582

233.7

[M+NH4]+

610.28042

226.2

[M+K]+

631.20976

227.1

[M-H]-

591.23932

223.6

[M+Na-2H]-

613.22127

226.4

[M]+

592.24605

226.6

[M]-

592.24715

226.6

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

Tilpisertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe