PubChemLite - Dezapelisib (C20H16FN7OS)

Structural Information

Molecular Formula

SMILES

CC1=CSC2=NC(=C(C(=O)N12)C3=CC(=CC=C3)F)[C@H](C)NC4=NC=NC5=C4NC=N5

InChI

InChI=1S/C20H16FN7OS/c1-10-7-30-20-27-15(11(2)26-18-16-17(23-8-22-16)24-9-25-18)14(19(29)28(10)20)12-4-3-5-13(21)6-12/h3-9,11H,1-2H3,(H2,22,23,24,25,26)/t11-/m0/s1

InChIKey

RSIWALKZYXPAGW-NSHDSACASA-N

Compound name

6-(3-fluorophenyl)-3-methyl-7-[(1S)-1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

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]+	422.11940	195.7
[M+Na]+	444.10134	210.2
[M-H]-	420.10484	200.6
[M+NH4]+	439.14594	203.9
[M+K]+	460.07528	200.7
[M+H-H2O]+	404.10938	186.0
[M+HCOO]-	466.11032	208.6
[M+CH3COO]-	480.12597	205.1
[M+Na-2H]-	442.08679	196.7
[M]+	421.11157	201.4
[M]-	421.11267	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.11940

195.7

[M+Na]+

444.10134

210.2

[M-H]-

420.10484

200.6

[M+NH4]+

439.14594

203.9

[M+K]+

460.07528

200.7

[M+H-H2O]+

404.10938

186.0

[M+HCOO]-

466.11032

208.6

[M+CH3COO]-

480.12597

205.1

[M+Na-2H]-

442.08679

196.7

[M]+

421.11157

201.4

[M]-

421.11267

201.4

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

Dezapelisib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe