PubChemLite - Alpelisib (C19H22F3N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)NC(=O)N2CCC[C@H]2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F

InChI

InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1

InChIKey

STUWGJZDJHPWGZ-LBPRGKRZSA-N

Compound name

(2S)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

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]+	442.15190	200.2
[M+Na]+	464.13384	206.4
[M-H]-	440.13734	203.0
[M+NH4]+	459.17844	209.1
[M+K]+	480.10778	201.6
[M+H-H2O]+	424.14188	190.1
[M+HCOO]-	486.14282	208.4
[M+CH3COO]-	500.15847	230.1
[M+Na-2H]-	462.11929	195.5
[M]+	441.14407	196.8
[M]-	441.14517	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.15190

200.2

[M+Na]+

464.13384

206.4

[M-H]-

440.13734

203.0

[M+NH4]+

459.17844

209.1

[M+K]+

480.10778

201.6

[M+H-H2O]+

424.14188

190.1

[M+HCOO]-

486.14282

208.4

[M+CH3COO]-

500.15847

230.1

[M+Na-2H]-

462.11929

195.5

[M]+

441.14407

196.8

[M]-

441.14517

196.8

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

Alpelisib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe