PubChemLite - Seletalisib (C23H14ClF3N6O)

Structural Information

Molecular Formula

SMILES

C1=CC2=CC(=C(N=C2C(=C1)Cl)C3=C[N+](=CC=C3)[O-])[C@H](C(F)(F)F)NC4=NC=NC5=C4N=CC=C5

InChI

InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1

InChIKey

LNLJHGXOFYUARS-OAQYLSRUSA-N

Compound name

N-[(1R)-1-[8-chloro-2-(1-oxidopyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-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]+	483.09426	208.9
[M+Na]+	505.07620	217.9
[M-H]-	481.07970	208.7
[M+NH4]+	500.12080	210.1
[M+K]+	521.05014	202.4
[M+H-H2O]+	465.08424	196.6
[M+HCOO]-	527.08518	214.0
[M+CH3COO]-	541.10083	228.5
[M+Na-2H]-	503.06165	218.8
[M]+	482.08643	206.0
[M]-	482.08753	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.09426

208.9

[M+Na]+

505.07620

217.9

[M-H]-

481.07970

208.7

[M+NH4]+

500.12080

210.1

[M+K]+

521.05014

202.4

[M+H-H2O]+

465.08424

196.6

[M+HCOO]-

527.08518

214.0

[M+CH3COO]-

541.10083

228.5

[M+Na-2H]-

503.06165

218.8

[M]+

482.08643

206.0

[M]-

482.08753

206.0

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

Seletalisib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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