PubChemLite - Namalide f (C28H43N5O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H43N5O6/c1-5-18(4)23-26(36)30-21(15-14-19-11-7-6-8-12-19)24(34)29-16-10-9-13-20(25(35)32-23)31-28(39)33-22(17(2)3)27(37)38/h6-8,11-12,17-18,20-23H,5,9-10,13-16H2,1-4H3,(H,29,34)(H,30,36)(H,32,35)(H,37,38)(H2,31,33,39)

InChIKey

QTCHCQNUOWJCTH-UHFFFAOYSA-N

Compound name

2-[[6-butan-2-yl-2,5,8-trioxo-3-(2-phenylethyl)-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-methylbutanoic 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]+	546.32863	229.3
[M+Na]+	568.31057	225.9
[M-H]-	544.31407	223.5
[M+NH4]+	563.35517	223.4
[M+K]+	584.28451	222.4
[M+H-H2O]+	528.31861	223.2
[M+HCOO]-	590.31955	231.1
[M+CH3COO]-	604.33520	245.2
[M+Na-2H]-	566.29602	218.4
[M]+	545.32080	216.8
[M]-	545.32190	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.32863

229.3

[M+Na]+

568.31057

225.9

[M-H]-

544.31407

223.5

[M+NH4]+

563.35517

223.4

[M+K]+

584.28451

222.4

[M+H-H2O]+

528.31861

223.2

[M+HCOO]-

590.31955

231.1

[M+CH3COO]-

604.33520

245.2

[M+Na-2H]-

566.29602

218.4

[M]+

545.32080

216.8

[M]-

545.32190

216.8

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

Namalide f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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