PubChemLite - 2-ala-met-enkephalinamide (C28H38N6O6S)

Structural Information

Molecular Formula

SMILES

CC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)N

InChI

InChI=1S/C28H38N6O6S/c1-17(32-27(39)21(29)14-19-8-10-20(35)11-9-19)26(38)31-16-24(36)33-23(15-18-6-4-3-5-7-18)28(40)34-22(25(30)37)12-13-41-2/h3-11,17,21-23,35H,12-16,29H2,1-2H3,(H2,30,37)(H,31,38)(H,32,39)(H,33,36)(H,34,40)

InChIKey

ANZXICRKKYOVMY-UHFFFAOYSA-N

Compound name

2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide

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]+	587.26458	238.1
[M+Na]+	609.24652	230.9
[M-H]-	585.25002	238.9
[M+NH4]+	604.29112	236.6
[M+K]+	625.22046	230.7
[M+H-H2O]+	569.25456	226.9
[M+HCOO]-	631.25550	248.4
[M+CH3COO]-	645.27115	271.0
[M+Na-2H]-	607.23197	230.3
[M]+	586.25675	235.4
[M]-	586.25785	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.26458

238.1

[M+Na]+

609.24652

230.9

[M-H]-

585.25002

238.9

[M+NH4]+

604.29112

236.6

[M+K]+

625.22046

230.7

[M+H-H2O]+

569.25456

226.9

[M+HCOO]-

631.25550

248.4

[M+CH3COO]-

645.27115

271.0

[M+Na-2H]-

607.23197

230.3

[M]+

586.25675

235.4

[M]-

586.25785

235.4

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

2-ala-met-enkephalinamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe