PubChemLite - (3s,4s)-3-[1-acetamido-2-(3-methylazepan-1-yl)-2-oxo-ethyl]-4-guanidino-cyclopentanecarboxylic acid (C18H31N5O4)

Structural Information

Molecular Formula

SMILES

CC1CCCCN(C1)C(=O)C([C@H]2CC(C[C@@H]2N=C(N)N)C(=O)O)NC(=O)C

InChI

InChI=1S/C18H31N5O4/c1-10-5-3-4-6-23(9-10)16(25)15(21-11(2)24)13-7-12(17(26)27)8-14(13)22-18(19)20/h10,12-15H,3-9H2,1-2H3,(H,21,24)(H,26,27)(H4,19,20,22)/t10?,12?,13-,14-,15?/m0/s1

InChIKey

KQYZHDXFALSPFT-HDEZJDKTSA-N

Compound name

(3R,4S)-3-[1-acetamido-2-(3-methylazepan-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	191.4
[M+Na]+	404.22682	188.7
[M-H]-	380.23032	195.7
[M+NH4]+	399.27142	200.3
[M+K]+	420.20076	193.8
[M+H-H2O]+	364.23486	181.6
[M+HCOO]-	426.23580	205.7
[M+CH3COO]-	440.25145	229.0
[M+Na-2H]-	402.21227	183.2
[M]+	381.23705	179.5
[M]-	381.23815	179.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.24488

191.4

[M+Na]+

404.22682

188.7

[M-H]-

380.23032

195.7

[M+NH4]+

399.27142

200.3

[M+K]+

420.20076

193.8

[M+H-H2O]+

364.23486

181.6

[M+HCOO]-

426.23580

205.7

[M+CH3COO]-

440.25145

229.0

[M+Na-2H]-

402.21227

183.2

[M]+

381.23705

179.5

[M]-

381.23815

179.5

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

(3s,4s)-3-[1-acetamido-2-(3-methylazepan-1-yl)-2-oxo-ethyl]-4-guanidino-cyclopentanecarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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