PubChemLite - Cyclopentane amide deriv. 14c (C14H23N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H23N5O4/c1-3-4-17-12(21)11(18-7(2)20)9-5-8(13(22)23)6-10(9)19-14(15)16/h3,8-11H,1,4-6H2,2H3,(H,17,21)(H,18,20)(H,22,23)(H4,15,16,19)/t8?,9-,10-,11?/m0/s1

InChIKey

MKTINQQMWSTYIS-SEQHWMEXSA-N

Compound name

(3R,4S)-3-[1-acetamido-2-oxo-2-(prop-2-enylamino)ethyl]-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]+	326.18230	176.9
[M+Na]+	348.16424	177.3
[M-H]-	324.16774	178.6
[M+NH4]+	343.20884	189.8
[M+K]+	364.13818	176.9
[M+H-H2O]+	308.17228	168.9
[M+HCOO]-	370.17322	198.0
[M+CH3COO]-	384.18887	221.9
[M+Na-2H]-	346.14969	171.3
[M]+	325.17447	170.0
[M]-	325.17557	170.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

326.18230

176.9

[M+Na]+

348.16424

177.3

[M-H]-

324.16774

178.6

[M+NH4]+

343.20884

189.8

[M+K]+

364.13818

176.9

[M+H-H2O]+

308.17228

168.9

[M+HCOO]-

370.17322

198.0

[M+CH3COO]-

384.18887

221.9

[M+Na-2H]-

346.14969

171.3

[M]+

325.17447

170.0

[M]-

325.17557

170.0

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

Cyclopentane amide deriv. 14c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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