PubChemLite - Antibiotic wf 3161 (C31H44N4O6)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H]1C(=O)N2CCCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC3=CC=CC=C3)CCCCCC(=O)C4CO4

InChI

InChI=1S/C31H44N4O6/c1-20(2)17-24-31(40)35-16-10-9-14-25(35)30(39)32-22(13-7-4-8-15-26(36)27-19-41-27)28(37)33-23(29(38)34-24)18-21-11-5-3-6-12-21/h3,5-6,11-12,20,22-25,27H,4,7-10,13-19H2,1-2H3,(H,32,39)(H,33,37)(H,34,38)/t22-,23+,24-,25-,27?/m0/s1

InChIKey

DYQZJCUKWTVTLH-HTUOISEFSA-N

Compound name

(3S,6R,9S,12S)-6-benzyl-3-(2-methylpropyl)-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

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]+	569.33338	240.5
[M+Na]+	591.31532	241.5
[M-H]-	567.31882	238.4
[M+NH4]+	586.35992	229.4
[M+K]+	607.28926	235.0
[M+H-H2O]+	551.32336	233.5
[M+HCOO]-	613.32430	239.0
[M+CH3COO]-	627.33995	247.9
[M+Na-2H]-	589.30077	230.1
[M]+	568.32555	234.1
[M]-	568.32665	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.33338

240.5

[M+Na]+

591.31532

241.5

[M-H]-

567.31882

238.4

[M+NH4]+

586.35992

229.4

[M+K]+

607.28926

235.0

[M+H-H2O]+

551.32336

233.5

[M+HCOO]-

613.32430

239.0

[M+CH3COO]-

627.33995

247.9

[M+Na-2H]-

589.30077

230.1

[M]+

568.32555

234.1

[M]-

568.32665

234.1

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

Antibiotic wf 3161

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe