PubChemLite - 2-[2-(2-cyclohexyl-2-guanidino-acetylamino)-acetylamino]-n-(3-mercapto-propyl)-propionamide (C17H32N6O3S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)NCCCS)NC(=O)CNC(=O)[C@@H](C1CCCCC1)N=C(N)N

InChI

InChI=1S/C17H32N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,27H,2-10H2,1H3,(H,20,25)(H,21,26)(H,22,24)(H4,18,19,23)/t11-,14+/m0/s1

InChIKey

YLLNYDDZOMCFDE-SMDDNHRTSA-N

Compound name

(2S)-2-[[2-[[(2R)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]amino]-N-(3-sulfanylpropyl)propanamide

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]+	401.23293	194.1
[M+Na]+	423.21487	189.4
[M-H]-	399.21837	194.6
[M+NH4]+	418.25947	202.2
[M+K]+	439.18881	188.7
[M+H-H2O]+	383.22291	184.3
[M+HCOO]-	445.22385	207.4
[M+CH3COO]-	459.23950	238.4
[M+Na-2H]-	421.20032	188.4
[M]+	400.22510	187.4
[M]-	400.22620	187.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.23293

194.1

[M+Na]+

423.21487

189.4

[M-H]-

399.21837

194.6

[M+NH4]+

418.25947

202.2

[M+K]+

439.18881

188.7

[M+H-H2O]+

383.22291

184.3

[M+HCOO]-

445.22385

207.4

[M+CH3COO]-

459.23950

238.4

[M+Na-2H]-

421.20032

188.4

[M]+

400.22510

187.4

[M]-

400.22620

187.4

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

2-[2-(2-cyclohexyl-2-guanidino-acetylamino)-acetylamino]-n-(3-mercapto-propyl)-propionamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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