PubChemLite - Chembl57800 (C16H27N5O4)

Structural Information

Molecular Formula

SMILES

CC(=O)NC([C@H]1CC(C[C@@H]1N=C(N)N)C(=O)O)C(=O)N2CCCCC2

InChI

InChI=1S/C16H27N5O4/c1-9(22)19-13(14(23)21-5-3-2-4-6-21)11-7-10(15(24)25)8-12(11)20-16(17)18/h10-13H,2-8H2,1H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10?,11-,12-,13?/m0/s1

InChIKey

KXLAIXDCJORWRT-ZFQMDJOTSA-N

Compound name

(3R,4S)-3-(1-acetamido-2-oxo-2-piperidin-1-ylethyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

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]+	354.21358	182.7
[M+Na]+	376.19552	181.0
[M-H]-	352.19902	185.5
[M+NH4]+	371.24012	193.1
[M+K]+	392.16946	180.7
[M+H-H2O]+	336.20356	174.1
[M+HCOO]-	398.20450	198.1
[M+CH3COO]-	412.22015	223.0
[M+Na-2H]-	374.18097	176.1
[M]+	353.20575	172.3
[M]-	353.20685	172.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.21358

182.7

[M+Na]+

376.19552

181.0

[M-H]-

352.19902

185.5

[M+NH4]+

371.24012

193.1

[M+K]+

392.16946

180.7

[M+H-H2O]+

336.20356

174.1

[M+HCOO]-

398.20450

198.1

[M+CH3COO]-

412.22015

223.0

[M+Na-2H]-

374.18097

176.1

[M]+

353.20575

172.3

[M]-

353.20685

172.3

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

Chembl57800

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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