PubChemLite - Cyclopentane amide deriv. 16l (C15H25N5O4S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC([C@H]1CC(C[C@@H]1N=C(N)N)C(=O)O)C(=O)N2CCSCC2

InChI

InChI=1S/C15H25N5O4S/c1-8(21)18-12(13(22)20-2-4-25-5-3-20)10-6-9(14(23)24)7-11(10)19-15(16)17/h9-12H,2-7H2,1H3,(H,18,21)(H,23,24)(H4,16,17,19)/t9?,10-,11-,12?/m0/s1

InChIKey

BDSRBHWIGUHRNH-YECOWLKZSA-N

Compound name

(3R,4S)-3-(1-acetamido-2-oxo-2-thiomorpholin-4-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]+	372.17000	184.8
[M+Na]+	394.15194	183.3
[M-H]-	370.15544	187.2
[M+NH4]+	389.19654	194.9
[M+K]+	410.12588	182.1
[M+H-H2O]+	354.15998	176.7
[M+HCOO]-	416.16092	195.0
[M+CH3COO]-	430.17657	223.4
[M+Na-2H]-	392.13739	177.8
[M]+	371.16217	176.6
[M]-	371.16327	176.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.17000

184.8

[M+Na]+

394.15194

183.3

[M-H]-

370.15544

187.2

[M+NH4]+

389.19654

194.9

[M+K]+

410.12588

182.1

[M+H-H2O]+

354.15998

176.7

[M+HCOO]-

416.16092

195.0

[M+CH3COO]-

430.17657

223.4

[M+Na-2H]-

392.13739

177.8

[M]+

371.16217

176.6

[M]-

371.16327

176.6

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

Cyclopentane amide deriv. 16l

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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