PubChemLite - (3s,4s)-3-[1-acetamido-2-[2-(1-methylcyclopropyl)ethylamino]-2-oxo-ethyl]-4-guanidino-cyclopentanecarboxylic acid (C17H29N5O4)

Structural Information

Molecular Formula

SMILES

CC(=O)NC([C@H]1CC(C[C@@H]1N=C(N)N)C(=O)O)C(=O)NCCC2(CC2)C

InChI

InChI=1S/C17H29N5O4/c1-9(23)21-13(14(24)20-6-5-17(2)3-4-17)11-7-10(15(25)26)8-12(11)22-16(18)19/h10-13H,3-8H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)(H4,18,19,22)/t10?,11-,12-,13?/m0/s1

InChIKey

RYHXJUFYRSVCBQ-ZFQMDJOTSA-N

Compound name

trans-(3R,4S)-3-[1-acetamido-2-[2-(1-methylcyclopropyl)ethylamino]-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]+	368.22923	175.5
[M+Na]+	390.21117	177.4
[M-H]-	366.21467	180.9
[M+NH4]+	385.25577	184.5
[M+K]+	406.18511	175.1
[M+H-H2O]+	350.21921	170.4
[M+HCOO]-	412.22015	195.5
[M+CH3COO]-	426.23580	230.6
[M+Na-2H]-	388.19662	172.3
[M]+	367.22140	173.3
[M]-	367.22250	173.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.22923

175.5

[M+Na]+

390.21117

177.4

[M-H]-

366.21467

180.9

[M+NH4]+

385.25577

184.5

[M+K]+

406.18511

175.1

[M+H-H2O]+

350.21921

170.4

[M+HCOO]-

412.22015

195.5

[M+CH3COO]-

426.23580

230.6

[M+Na-2H]-

388.19662

172.3

[M]+

367.22140

173.3

[M]-

367.22250

173.3

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-[2-(1-methylcyclopropyl)ethylamino]-2-oxo-ethyl]-4-guanidino-cyclopentanecarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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