PubChemLite - Aeruginosamide 571 (C28H37N5O6S)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C3=NC(=CS3)C(=O)OC)NC(=O)C(CC4=CC=C(C=C4)O)N

InChI

InChI=1S/C28H37N5O6S/c1-16(2)23(31-24(35)19(29)14-17-8-10-18(34)11-9-17)27(37)33-13-5-7-22(33)26(36)32-12-4-6-21(32)25-30-20(15-40-25)28(38)39-3/h8-11,15-16,19,21-23,34H,4-7,12-14,29H2,1-3H3,(H,31,35)

InChIKey

QJKMKBMIOMCHCY-UHFFFAOYSA-N

Compound name

methyl 2-[1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

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]+	572.25374	231.8
[M+Na]+	594.23568	229.1
[M-H]-	570.23918	239.5
[M+NH4]+	589.28028	235.0
[M+K]+	610.20962	228.9
[M+H-H2O]+	554.24372	224.7
[M+HCOO]-	616.24466	237.6
[M+CH3COO]-	630.26031	253.3
[M+Na-2H]-	592.22113	217.9
[M]+	571.24591	231.2
[M]-	571.24701	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.25374

231.8

[M+Na]+

594.23568

229.1

[M-H]-

570.23918

239.5

[M+NH4]+

589.28028

235.0

[M+K]+

610.20962

228.9

[M+H-H2O]+

554.24372

224.7

[M+HCOO]-

616.24466

237.6

[M+CH3COO]-

630.26031

253.3

[M+Na-2H]-

592.22113

217.9

[M]+

571.24591

231.2

[M]-

571.24701

231.2

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

Aeruginosamide 571

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe