PubChemLite - (1s,3s,4s)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxo-ethyl]-4-guanidino-1-hydroxy-cyclopentanecarboxylic acid (C16H29N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H29N5O5/c1-4-6-21(5-2)13(23)12(19-9(3)22)10-7-16(26,14(24)25)8-11(10)20-15(17)18/h10-12,26H,4-8H2,1-3H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10-,11-,12?,16-/m0/s1

InChIKey

UFKSHHMGSDSUGR-HCDADZRRSA-N

Compound name

(1S,3R,4S)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-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]+	372.22414	186.8
[M+Na]+	394.20608	186.6
[M-H]-	370.20958	188.3
[M+NH4]+	389.25068	199.8
[M+K]+	410.18002	188.3
[M+H-H2O]+	354.21412	180.3
[M+HCOO]-	416.21506	206.2
[M+CH3COO]-	430.23071	231.3
[M+Na-2H]-	392.19153	181.2
[M]+	371.21631	182.5
[M]-	371.21741	182.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.22414

186.8

[M+Na]+

394.20608

186.6

[M-H]-

370.20958

188.3

[M+NH4]+

389.25068

199.8

[M+K]+

410.18002

188.3

[M+H-H2O]+

354.21412

180.3

[M+HCOO]-

416.21506

206.2

[M+CH3COO]-

430.23071

231.3

[M+Na-2H]-

392.19153

181.2

[M]+

371.21631

182.5

[M]-

371.21741

182.5

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

(1s,3s,4s)-3-[1-acetamido-2-[ethyl(propyl)amino]-2-oxo-ethyl]-4-guanidino-1-hydroxy-cyclopentanecarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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