PubChemLite - Cyclopentane amide deriv. 16d (C17H29N5O4)

Structural Information

Molecular Formula

SMILES

CC(=O)NC([C@H]1CC(C[C@@H]1N=C(N)N)C(=O)O)C(=O)N2CCCCCC2

InChI

InChI=1S/C17H29N5O4/c1-10(23)20-14(15(24)22-6-4-2-3-5-7-22)12-8-11(16(25)26)9-13(12)21-17(18)19/h11-14H,2-9H2,1H3,(H,20,23)(H,25,26)(H4,18,19,21)/t11?,12-,13-,14?/m0/s1

InChIKey

ONDGAGSDFXOEEL-QPPOZKHWSA-N

Compound name

trans-(3R,4S)-3-[1-acetamido-2-(azepan-1-yl)-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]+	368.22923	186.8
[M+Na]+	390.21117	183.6
[M-H]-	366.21467	190.9
[M+NH4]+	385.25577	195.9
[M+K]+	406.18511	188.8
[M+H-H2O]+	350.21921	176.8
[M+HCOO]-	412.22015	201.4
[M+CH3COO]-	426.23580	224.9
[M+Na-2H]-	388.19662	179.7
[M]+	367.22140	174.2
[M]-	367.22250	174.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.22923

186.8

[M+Na]+

390.21117

183.6

[M-H]-

366.21467

190.9

[M+NH4]+

385.25577

195.9

[M+K]+

406.18511

188.8

[M+H-H2O]+

350.21921

176.8

[M+HCOO]-

412.22015

201.4

[M+CH3COO]-

426.23580

224.9

[M+Na-2H]-

388.19662

179.7

[M]+

367.22140

174.2

[M]-

367.22250

174.2

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

Cyclopentane amide deriv. 16d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe