PubChemLite - Aeruginosin k139 (C30H46N6O7)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C(=O)N1[C@H]2CC(CC[C@H]2CC1C(=O)NC3CCCN(C3O)C(=N)N)O)NC(=O)C(CC4=CC=C(C=C4)O)O

InChI

InChI=1S/C30H46N6O7/c1-16(2)12-22(34-27(41)25(39)13-17-5-8-19(37)9-6-17)29(43)36-23-15-20(38)10-7-18(23)14-24(36)26(40)33-21-4-3-11-35(28(21)42)30(31)32/h5-6,8-9,16,18,20-25,28,37-39,42H,3-4,7,10-15H2,1-2H3,(H3,31,32)(H,33,40)(H,34,41)/t18-,20?,21?,22?,23-,24?,25?,28?/m0/s1

InChIKey

KEXHNSJRBLHZIN-AAJPRWQTSA-N

Compound name

(3aS,7aS)-N-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-6-hydroxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-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]+	603.35008	237.7
[M+Na]+	625.33202	238.6
[M-H]-	601.33552	234.1
[M+NH4]+	620.37662	238.5
[M+K]+	641.30596	237.4
[M+H-H2O]+	585.34006	217.0
[M+HCOO]-	647.34100	240.0
[M+CH3COO]-	661.35665	269.4
[M+Na-2H]-	623.31747	260.5
[M]+	602.34225	260.8
[M]-	602.34335	260.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.35008

237.7

[M+Na]+

625.33202

238.6

[M-H]-

601.33552

234.1

[M+NH4]+

620.37662

238.5

[M+K]+

641.30596

237.4

[M+H-H2O]+

585.34006

217.0

[M+HCOO]-

647.34100

240.0

[M+CH3COO]-

661.35665

269.4

[M+Na-2H]-

623.31747

260.5

[M]+

602.34225

260.8

[M]-

602.34335

260.8

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

Aeruginosin k139

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe