PubChemLite - Trans-epoxysuccinyl-l-leucylamido-(4-guanidino)butane (C15H27N5O5)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@@H]1[C@H](O1)C(=O)O

InChI

InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1

InChIKey

LTLYEAJONXGNFG-DCAQKATOSA-N

Compound name

(2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-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]+	358.20851	180.8
[M+Na]+	380.19045	182.8
[M-H]-	356.19395	184.2
[M+NH4]+	375.23505	185.5
[M+K]+	396.16439	181.4
[M+H-H2O]+	340.19849	172.7
[M+HCOO]-	402.19943	200.9
[M+CH3COO]-	416.21508	231.0
[M+Na-2H]-	378.17590	177.3
[M]+	357.20068	182.6
[M]-	357.20178	182.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.20851

180.8

[M+Na]+

380.19045

182.8

[M-H]-

356.19395

184.2

[M+NH4]+

375.23505

185.5

[M+K]+

396.16439

181.4

[M+H-H2O]+

340.19849

172.7

[M+HCOO]-

402.19943

200.9

[M+CH3COO]-

416.21508

231.0

[M+Na-2H]-

378.17590

177.3

[M]+

357.20068

182.6

[M]-

357.20178

182.6

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

Trans-epoxysuccinyl-l-leucylamido-(4-guanidino)butane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe