PubChemLite - Ly3372689 (C16H22FN5O3S)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H](CCN1CC2=C(N=C(S2)NC(=O)C)F)OCC3=NOC(=N3)C

InChI

InChI=1S/C16H22FN5O3S/c1-9-6-12(24-8-14-19-11(3)25-21-14)4-5-22(9)7-13-15(17)20-16(26-13)18-10(2)23/h9,12H,4-8H2,1-3H3,(H,18,20,23)/t9-,12-/m0/s1

InChIKey

FRVXHWNHGWUTQO-CABZTGNLSA-N

Compound name

N-[4-fluoro-5-[[(2S,4S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

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]+	384.15001	187.5
[M+Na]+	406.13195	196.4
[M-H]-	382.13545	192.9
[M+NH4]+	401.17655	197.0
[M+K]+	422.10589	193.1
[M+H-H2O]+	366.13999	178.0
[M+HCOO]-	428.14093	200.4
[M+CH3COO]-	442.15658	218.3
[M+Na-2H]-	404.11740	182.7
[M]+	383.14218	191.9
[M]-	383.14328	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.15001

187.5

[M+Na]+

406.13195

196.4

[M-H]-

382.13545

192.9

[M+NH4]+

401.17655

197.0

[M+K]+

422.10589

193.1

[M+H-H2O]+

366.13999

178.0

[M+HCOO]-

428.14093

200.4

[M+CH3COO]-

442.15658

218.3

[M+Na-2H]-

404.11740

182.7

[M]+

383.14218

191.9

[M]-

383.14328

191.9

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

Ly3372689

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe