PubChemLite - Azd1208 (C21H21N3O2S)

Structural Information

Molecular Formula

SMILES

C1C[C@H](CN(C1)C2=C(C=CC=C2C3=CC=CC=C3)/C=C\4/C(=O)NC(=O)S4)N

InChI

InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/b18-12-/t16-/m1/s1

InChIKey

MCUJKPPARUPFJM-UWCCDQBKSA-N

Compound name

(5Z)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-phenylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

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]+	380.14272	191.0
[M+Na]+	402.12466	196.6
[M-H]-	378.12816	198.8
[M+NH4]+	397.16926	200.8
[M+K]+	418.09860	188.2
[M+H-H2O]+	362.13270	181.5
[M+HCOO]-	424.13364	201.8
[M+CH3COO]-	438.14929	198.7
[M+Na-2H]-	400.11011	186.0
[M]+	379.13489	183.9
[M]-	379.13599	183.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.14272

191.0

[M+Na]+

402.12466

196.6

[M-H]-

378.12816

198.8

[M+NH4]+

397.16926

200.8

[M+K]+

418.09860

188.2

[M+H-H2O]+

362.13270

181.5

[M+HCOO]-

424.13364

201.8

[M+CH3COO]-

438.14929

198.7

[M+Na-2H]-

400.11011

186.0

[M]+

379.13489

183.9

[M]-

379.13599

183.9

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

Azd1208

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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