PubChemLite - Namalide d (C29H45N5O6)

Structural Information

Molecular Formula

SMILES

CCC(C)C1C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(C(C)CC)C(=O)O)CCC2=CC=CC=C2

InChI

InChI=1S/C29H45N5O6/c1-5-18(3)23-27(37)31-22(16-15-20-12-8-7-9-13-20)25(35)30-17-11-10-14-21(26(36)33-23)32-29(40)34-24(28(38)39)19(4)6-2/h7-9,12-13,18-19,21-24H,5-6,10-11,14-17H2,1-4H3,(H,30,35)(H,31,37)(H,33,36)(H,38,39)(H2,32,34,40)

InChIKey

YLSOIPHOXMRWGW-UHFFFAOYSA-N

Compound name

2-[[6-butan-2-yl-2,5,8-trioxo-3-(2-phenylethyl)-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-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]+	560.34428	233.1
[M+Na]+	582.32622	229.2
[M-H]-	558.32972	227.0
[M+NH4]+	577.37082	226.6
[M+K]+	598.30016	225.6
[M+H-H2O]+	542.33426	226.8
[M+HCOO]-	604.33520	234.5
[M+CH3COO]-	618.35085	248.0
[M+Na-2H]-	580.31167	221.8
[M]+	559.33645	220.9
[M]-	559.33755	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.34428

233.1

[M+Na]+

582.32622

229.2

[M-H]-

558.32972

227.0

[M+NH4]+

577.37082

226.6

[M+K]+

598.30016

225.6

[M+H-H2O]+

542.33426

226.8

[M+HCOO]-

604.33520

234.5

[M+CH3COO]-

618.35085

248.0

[M+Na-2H]-

580.31167

221.8

[M]+

559.33645

220.9

[M]-

559.33755

220.9

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

Namalide d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe