PubChemLite - Chembl60685 (C15H27N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H27N5O4/c1-4-5-20(3)13(22)12(18-8(2)21)10-6-9(14(23)24)7-11(10)19-15(16)17/h9-12H,4-7H2,1-3H3,(H,18,21)(H,23,24)(H4,16,17,19)/t9?,10-,11-,12?/m0/s1

InChIKey

VEEJNUWEPJMSAO-YECOWLKZSA-N

Compound name

(3R,4S)-3-[1-acetamido-2-[methyl(propyl)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	183.3
[M+Na]+	364.19552	183.1
[M-H]-	340.19902	186.3
[M+NH4]+	359.24012	196.3
[M+K]+	380.16946	184.6
[M+H-H2O]+	324.20356	175.1
[M+HCOO]-	386.20450	204.3
[M+CH3COO]-	400.22015	228.6
[M+Na-2H]-	362.18097	176.5
[M]+	341.20575	178.6
[M]-	341.20685	178.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

342.21358

183.3

[M+Na]+

364.19552

183.1

[M-H]-

340.19902

186.3

[M+NH4]+

359.24012

196.3

[M+K]+

380.16946

184.6

[M+H-H2O]+

324.20356

175.1

[M+HCOO]-

386.20450

204.3

[M+CH3COO]-

400.22015

228.6

[M+Na-2H]-

362.18097

176.5

[M]+

341.20575

178.6

[M]-

341.20685

178.6

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

Chembl60685

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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