PubChemLite - Aeruginozamide aeg693 (C37H51N5O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H51N5O6S/c1-9-36(5,6)42(37(7,8)10-2)29(21-24-15-17-25(43)18-16-24)31(44)39-30(23(3)4)34(46)41-20-12-14-28(41)33(45)40-19-11-13-27(40)32-38-26(22-49-32)35(47)48/h9-10,15-18,22-23,27-30,43H,1-2,11-14,19-21H2,3-8H3,(H,39,44)(H,47,48)

InChIKey

QESRUPWPSXDHTM-UHFFFAOYSA-N

Compound name

2-[1-[1-[2-[[2-[bis(2-methylbut-3-en-2-yl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid

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]+	694.36328	257.8
[M+Na]+	716.34522	251.5
[M-H]-	692.34872	265.0
[M+NH4]+	711.38982	256.2
[M+K]+	732.31916	252.0
[M+H-H2O]+	676.35326	252.5
[M+HCOO]-	738.35420	257.9
[M+CH3COO]-	752.36985	278.4
[M+Na-2H]-	714.33067	245.6
[M]+	693.35545	258.4
[M]-	693.35655	258.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

694.36328

257.8

[M+Na]+

716.34522

251.5

[M-H]-

692.34872

265.0

[M+NH4]+

711.38982

256.2

[M+K]+

732.31916

252.0

[M+H-H2O]+

676.35326

252.5

[M+HCOO]-

738.35420

257.9

[M+CH3COO]-

752.36985

278.4

[M+Na-2H]-

714.33067

245.6

[M]+

693.35545

258.4

[M]-

693.35655

258.4

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

Aeruginozamide aeg693

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe