PubChemLite - Azd8797 (C19H25N5OS2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC=CC=C1)SC2=NC3=C(C(=N2)N[C@H](CC(C)C)CO)SC(=N3)N

InChI

InChI=1S/C19H25N5OS2/c1-11(2)9-14(10-25)21-16-15-17(22-18(20)27-15)24-19(23-16)26-12(3)13-7-5-4-6-8-13/h4-8,11-12,14,25H,9-10H2,1-3H3,(H3,20,21,22,23,24)/t12-,14+/m0/s1

InChIKey

ZMQSLMZOWVGBSM-GXTWGEPZSA-N

Compound name

(2R)-2-[[2-amino-5-[(1S)-1-phenylethyl]sulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol

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]+	404.15733	188.1
[M+Na]+	426.13927	195.0
[M-H]-	402.14277	190.1
[M+NH4]+	421.18387	197.6
[M+K]+	442.11321	187.9
[M+H-H2O]+	386.14731	180.5
[M+HCOO]-	448.14825	195.8
[M+CH3COO]-	462.16390	195.8
[M+Na-2H]-	424.12472	187.2
[M]+	403.14950	191.8
[M]-	403.15060	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.15733

188.1

[M+Na]+

426.13927

195.0

[M-H]-

402.14277

190.1

[M+NH4]+

421.18387

197.6

[M+K]+

442.11321

187.9

[M+H-H2O]+

386.14731

180.5

[M+HCOO]-

448.14825

195.8

[M+CH3COO]-

462.16390

195.8

[M+Na-2H]-

424.12472

187.2

[M]+

403.14950

191.8

[M]-

403.15060

191.8

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

Azd8797

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe