PubChemLite - Aeruginosin nal2 (C30H46N6O6)

Structural Information

Molecular Formula

SMILES

CCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2[C@@H](C[C@H]3[C@@H]2CC(CC3)O)C(=O)NC(CCCN=C(N)N)C=O

InChI

InChI=1S/C30H46N6O6/c1-2-3-4-7-27(40)35-24(15-19-8-11-22(38)12-9-19)29(42)36-25-17-23(39)13-10-20(25)16-26(36)28(41)34-21(18-37)6-5-14-33-30(31)32/h8-9,11-12,18,20-21,23-26,38-39H,2-7,10,13-17H2,1H3,(H,34,41)(H,35,40)(H4,31,32,33)/t20-,21?,23?,24-,25-,26-/m0/s1

InChIKey

NYGVGDLVEMUBNK-ZHYXHTNASA-N

Compound name

(2S,3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

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]+	587.35518	237.3
[M+Na]+	609.33712	231.2
[M-H]-	585.34062	238.2
[M+NH4]+	604.38172	238.1
[M+K]+	625.31106	230.2
[M+H-H2O]+	569.34516	227.7
[M+HCOO]-	631.34610	248.1
[M+CH3COO]-	645.36175	271.9
[M+Na-2H]-	607.32257	227.9
[M]+	586.34735	231.8
[M]-	586.34845	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.35518

237.3

[M+Na]+

609.33712

231.2

[M-H]-

585.34062

238.2

[M+NH4]+

604.38172

238.1

[M+K]+

625.31106

230.2

[M+H-H2O]+

569.34516

227.7

[M+HCOO]-

631.34610

248.1

[M+CH3COO]-

645.36175

271.9

[M+Na-2H]-

607.32257

227.9

[M]+

586.34735

231.8

[M]-

586.34845

231.8

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

Aeruginosin nal2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe