PubChemLite - (3s,4s)-3-[1-acetamido-2-[methyl(1-methylallyl)amino]-2-oxo-ethyl]-4-guanidino-cyclopentanecarboxylic acid (C16H27N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H27N5O4/c1-5-8(2)21(4)14(23)13(19-9(3)22)11-6-10(15(24)25)7-12(11)20-16(17)18/h5,8,10-13H,1,6-7H2,2-4H3,(H,19,22)(H,24,25)(H4,17,18,20)/t8?,10?,11-,12-,13?/m0/s1

InChIKey

OPGWMGCBGNYABV-REMVFMDPSA-N

Compound name

(3R,4S)-3-[1-acetamido-2-[but-3-en-2-yl(methyl)amino]-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]+	354.21358	187.2
[M+Na]+	376.19552	186.7
[M-H]-	352.19902	190.1
[M+NH4]+	371.24012	199.6
[M+K]+	392.16946	188.1
[M+H-H2O]+	336.20356	179.2
[M+HCOO]-	398.20450	207.1
[M+CH3COO]-	412.22015	231.8
[M+Na-2H]-	374.18097	178.8
[M]+	353.20575	181.7
[M]-	353.20685	181.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.21358

187.2

[M+Na]+

376.19552

186.7

[M-H]-

352.19902

190.1

[M+NH4]+

371.24012

199.6

[M+K]+

392.16946

188.1

[M+H-H2O]+

336.20356

179.2

[M+HCOO]-

398.20450

207.1

[M+CH3COO]-

412.22015

231.8

[M+Na-2H]-

374.18097

178.8

[M]+

353.20575

181.7

[M]-

353.20685

181.7

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-[methyl(1-methylallyl)amino]-2-oxo-ethyl]-4-guanidino-cyclopentanecarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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