PubChemLite - (3s,4s)-3-[1-acetamido-2-[methyl(6-phenylhexyl)amino]-2-oxo-ethyl]-4-guanidino-cyclopentanecarboxylic acid (C24H37N5O4)

Structural Information

Molecular Formula

SMILES

CC(=O)NC([C@H]1CC(C[C@@H]1N=C(N)N)C(=O)O)C(=O)N(C)CCCCCCC2=CC=CC=C2

InChI

InChI=1S/C24H37N5O4/c1-16(30)27-21(19-14-18(23(32)33)15-20(19)28-24(25)26)22(31)29(2)13-9-4-3-6-10-17-11-7-5-8-12-17/h5,7-8,11-12,18-21H,3-4,6,9-10,13-15H2,1-2H3,(H,27,30)(H,32,33)(H4,25,26,28)/t18?,19-,20-,21?/m0/s1

InChIKey

GUIYJWOVGCDHOT-OMYXNUHHSA-N

Compound name

trans-(3R,4S)-3-[1-acetamido-2-[methyl(6-phenylhexyl)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]+	460.29183	214.9
[M+Na]+	482.27377	211.7
[M-H]-	458.27727	219.9
[M+NH4]+	477.31837	222.6
[M+K]+	498.24771	211.3
[M+H-H2O]+	442.28181	204.9
[M+HCOO]-	504.28275	234.5
[M+CH3COO]-	518.29840	250.8
[M+Na-2H]-	480.25922	206.7
[M]+	459.28400	211.3
[M]-	459.28510	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.29183

214.9

[M+Na]+

482.27377

211.7

[M-H]-

458.27727

219.9

[M+NH4]+

477.31837

222.6

[M+K]+

498.24771

211.3

[M+H-H2O]+

442.28181

204.9

[M+HCOO]-

504.28275

234.5

[M+CH3COO]-

518.29840

250.8

[M+Na-2H]-

480.25922

206.7

[M]+

459.28400

211.3

[M]-

459.28510

211.3

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-[methyl(6-phenylhexyl)amino]-2-oxo-ethyl]-4-guanidino-cyclopentanecarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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