PubChemLite - Cyclopentane amide deriv. 16j (C18H31N5O4)

Structural Information

Molecular Formula

SMILES

CC1CC(CN(C1)C(=O)C([C@H]2CC(C[C@@H]2N=C(N)N)C(=O)O)NC(=O)C)C

InChI

InChI=1S/C18H31N5O4/c1-9-4-10(2)8-23(7-9)16(25)15(21-11(3)24)13-5-12(17(26)27)6-14(13)22-18(19)20/h9-10,12-15H,4-8H2,1-3H3,(H,21,24)(H,26,27)(H4,19,20,22)/t9?,10?,12?,13-,14-,15?/m0/s1

InChIKey

GZZBJWHDLIXNQW-WJJYOEJTSA-N

Compound name

(3R,4S)-3-[1-acetamido-2-(3,5-dimethylpiperidin-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]+	382.24488	192.4
[M+Na]+	404.22682	191.7
[M-H]-	380.23032	195.5
[M+NH4]+	399.27142	202.3
[M+K]+	420.20076	191.1
[M+H-H2O]+	364.23486	184.2
[M+HCOO]-	426.23580	207.0
[M+CH3COO]-	440.25145	231.7
[M+Na-2H]-	402.21227	183.4
[M]+	381.23705	183.5
[M]-	381.23815	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.24488

192.4

[M+Na]+

404.22682

191.7

[M-H]-

380.23032

195.5

[M+NH4]+

399.27142

202.3

[M+K]+

420.20076

191.1

[M+H-H2O]+

364.23486

184.2

[M+HCOO]-

426.23580

207.0

[M+CH3COO]-

440.25145

231.7

[M+Na-2H]-

402.21227

183.4

[M]+

381.23705

183.5

[M]-

381.23815

183.5

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

Cyclopentane amide deriv. 16j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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