PubChemLite - Leu-enkephalin (C28H37N5O7)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N

InChI

InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1

InChIKey

URLZCHNOLZSCCA-VABKMULXSA-N

Compound name

(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic 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]+	556.27658	232.8
[M+Na]+	578.25852	226.7
[M-H]-	554.26202	233.9
[M+NH4]+	573.30312	232.2
[M+K]+	594.23246	228.1
[M+H-H2O]+	538.26656	222.1
[M+HCOO]-	600.26750	247.2
[M+CH3COO]-	614.28315	263.4
[M+Na-2H]-	576.24397	224.4
[M]+	555.26875	229.4
[M]-	555.26985	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.27658

232.8

[M+Na]+

578.25852

226.7

[M-H]-

554.26202

233.9

[M+NH4]+

573.30312

232.2

[M+K]+

594.23246

228.1

[M+H-H2O]+

538.26656

222.1

[M+HCOO]-

600.26750

247.2

[M+CH3COO]-

614.28315

263.4

[M+Na-2H]-

576.24397

224.4

[M]+

555.26875

229.4

[M]-

555.26985

229.4

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

Leu-enkephalin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe