PubChemLite - Cyclopentane amide deriv. 14l (C21H31N5O4)

Structural Information

Molecular Formula

SMILES

CC(CCC1=CC=CC=C1)NC(=O)C([C@H]2CC(C[C@@H]2N=C(N)N)C(=O)O)NC(=O)C

InChI

InChI=1S/C21H31N5O4/c1-12(8-9-14-6-4-3-5-7-14)24-19(28)18(25-13(2)27)16-10-15(20(29)30)11-17(16)26-21(22)23/h3-7,12,15-18H,8-11H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)(H4,22,23,26)/t12?,15?,16-,17-,18?/m0/s1

InChIKey

XTNBFMDOJBRXKJ-GWKNDBFUSA-N

Compound name

(3R,4S)-3-[1-acetamido-2-oxo-2-(4-phenylbutan-2-ylamino)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]+	418.24488	201.7
[M+Na]+	440.22682	199.5
[M-H]-	416.23032	206.0
[M+NH4]+	435.27142	210.5
[M+K]+	456.20076	198.9
[M+H-H2O]+	400.23486	192.4
[M+HCOO]-	462.23580	220.9
[M+CH3COO]-	476.25145	240.2
[M+Na-2H]-	438.21227	194.5
[M]+	417.23705	195.3
[M]-	417.23815	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.24488

201.7

[M+Na]+

440.22682

199.5

[M-H]-

416.23032

206.0

[M+NH4]+

435.27142

210.5

[M+K]+

456.20076

198.9

[M+H-H2O]+

400.23486

192.4

[M+HCOO]-

462.23580

220.9

[M+CH3COO]-

476.25145

240.2

[M+Na-2H]-

438.21227

194.5

[M]+

417.23705

195.3

[M]-

417.23815

195.3

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

Cyclopentane amide deriv. 14l

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe