PubChemLite - Aeruginozamide aeg721 (C39H55N5O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H55N5O6S/c1-10-25(4)32(41-33(46)31(23-26-17-19-27(45)20-18-26)44(38(5,6)11-2)39(7,8)12-3)36(48)43-22-14-16-30(43)35(47)42-21-13-15-29(42)34-40-28(24-51-34)37(49)50-9/h11-12,17-20,24-25,29-32,45H,2-3,10,13-16,21-23H2,1,4-9H3,(H,41,46)

InChIKey

QZWORURHRWVEJE-UHFFFAOYSA-N

Compound name

methyl 2-[1-[1-[2-[[2-[bis(2-methylbut-3-en-2-yl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]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]+	722.39458	266.3
[M+Na]+	744.37652	259.7
[M-H]-	720.38002	274.4
[M+NH4]+	739.42112	264.3
[M+K]+	760.35046	260.3
[M+H-H2O]+	704.38456	260.5
[M+HCOO]-	766.38550	267.2
[M+CH3COO]-	780.40115	284.8
[M+Na-2H]-	742.36197	253.5
[M]+	721.38675	269.1
[M]-	721.38785	269.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

722.39458

266.3

[M+Na]+

744.37652

259.7

[M-H]-

720.38002

274.4

[M+NH4]+

739.42112

264.3

[M+K]+

760.35046

260.3

[M+H-H2O]+

704.38456

260.5

[M+HCOO]-

766.38550

267.2

[M+CH3COO]-

780.40115

284.8

[M+Na-2H]-

742.36197

253.5

[M]+

721.38675

269.1

[M]-

721.38785

269.1

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

Aeruginozamide aeg721

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe