PubChemLite - Gw-3333 (C22H36N4O4)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)[C@@H](C(=O)NC1=CC=CC=N1)NC(=O)[C@H](CC(C)C)[C@H](C(C)C)N(C=O)O

InChI

InChI=1S/C22H36N4O4/c1-7-16(6)19(22(29)24-18-10-8-9-11-23-18)25-21(28)17(12-14(2)3)20(15(4)5)26(30)13-27/h8-11,13-17,19-20,30H,7,12H2,1-6H3,(H,25,28)(H,23,24,29)/t16-,17+,19-,20-/m0/s1

InChIKey

SMZPWUUYPYYHIV-HNJRGHQBSA-N

Compound name

(2R,3S)-3-[formyl(hydroxy)amino]-4-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)pentan-2-yl]-2-(2-methylpropyl)pentanamide

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]+	421.28093	207.4
[M+Na]+	443.26287	205.1
[M-H]-	419.26637	207.9
[M+NH4]+	438.30747	214.2
[M+K]+	459.23681	206.2
[M+H-H2O]+	403.27091	198.2
[M+HCOO]-	465.27185	222.1
[M+CH3COO]-	479.28750	240.4
[M+Na-2H]-	441.24832	199.9
[M]+	420.27310	208.2
[M]-	420.27420	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.28093

207.4

[M+Na]+

443.26287

205.1

[M-H]-

419.26637

207.9

[M+NH4]+

438.30747

214.2

[M+K]+

459.23681

206.2

[M+H-H2O]+

403.27091

198.2

[M+HCOO]-

465.27185

222.1

[M+CH3COO]-

479.28750

240.4

[M+Na-2H]-

441.24832

199.9

[M]+

420.27310

208.2

[M]-

420.27420

208.2

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

Gw-3333

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe