PubChemLite - Cyclopentane amide deriv. 14d (C15H27N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

CZQQUKGUPURDFC-YECOWLKZSA-N

Compound name

(3R,4S)-3-[1-acetamido-2-(butylamino)-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	182.2
[M+Na]+	364.19552	181.8
[M-H]-	340.19902	183.7
[M+NH4]+	359.24012	194.5
[M+K]+	380.16946	181.9
[M+H-H2O]+	324.20356	173.9
[M+HCOO]-	386.20450	202.7
[M+CH3COO]-	400.22015	225.6
[M+Na-2H]-	362.18097	176.1
[M]+	341.20575	176.3
[M]-	341.20685	176.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

342.21358

182.2

[M+Na]+

364.19552

181.8

[M-H]-

340.19902

183.7

[M+NH4]+

359.24012

194.5

[M+K]+

380.16946

181.9

[M+H-H2O]+

324.20356

173.9

[M+HCOO]-

386.20450

202.7

[M+CH3COO]-

400.22015

225.6

[M+Na-2H]-

362.18097

176.1

[M]+

341.20575

176.3

[M]-

341.20685

176.3

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

Cyclopentane amide deriv. 14d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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