PubChemLite - Chembl58028 (C15H27N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H27N5O4/c1-7(2)20(4)13(22)12(18-8(3)21)10-5-9(14(23)24)6-11(10)19-15(16)17/h7,9-12H,5-6H2,1-4H3,(H,18,21)(H,23,24)(H4,16,17,19)/t9?,10-,11-,12?/m0/s1

InChIKey

ILJAJFVNMDWBMX-YECOWLKZSA-N

Compound name

(3R,4S)-3-[1-acetamido-2-[methyl(propan-2-yl)amino]-2-oxoethyl]-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]+	342.21358	183.9
[M+Na]+	364.19552	183.6
[M-H]-	340.19902	187.0
[M+NH4]+	359.24012	196.9
[M+K]+	380.16946	185.7
[M+H-H2O]+	324.20356	176.0
[M+HCOO]-	386.20450	204.0
[M+CH3COO]-	400.22015	229.6
[M+Na-2H]-	362.18097	175.9
[M]+	341.20575	178.7
[M]-	341.20685	178.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

342.21358

183.9

[M+Na]+

364.19552

183.6

[M-H]-

340.19902

187.0

[M+NH4]+

359.24012

196.9

[M+K]+

380.16946

185.7

[M+H-H2O]+

324.20356

176.0

[M+HCOO]-

386.20450

204.0

[M+CH3COO]-

400.22015

229.6

[M+Na-2H]-

362.18097

175.9

[M]+

341.20575

178.7

[M]-

341.20685

178.7

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

Chembl58028

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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