PubChemLite - Dalamid (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	231.8
[M+Na]+	609.24652	229.5
[M+NH4]+	604.29112	230.3
[M+K]+	625.22046	229.2
[M-H]-	585.25002	231.4
[M+Na-2H]-	607.23197	231.3
[M]+	586.25675	230.3
[M]-	586.25785	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.26458

231.8

[M+Na]+

609.24652

229.5

[M+NH4]+

604.29112

230.3

[M+K]+

625.22046

229.2

[M-H]-

585.25002

231.4

[M+Na-2H]-

607.23197

231.3

[M]+

586.25675

230.3

[M]-

586.25785

230.3

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

Dalamid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe