PubChemLite - Aeruginosamide 693 (C36H51N5O6S)

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

InChI

InChI=1S/C36H51N5O6S/c1-9-36(7,8)41(35(4,5)6)28(20-23-14-16-24(42)17-15-23)30(43)38-29(22(2)3)33(45)40-19-11-13-27(40)32(44)39-18-10-12-26(39)31-37-25(21-48-31)34(46)47/h9,14-17,21-22,26-29,42H,1,10-13,18-20H2,2-8H3,(H,38,43)(H,46,47)

InChIKey

OIUDOESTZZFCMT-UHFFFAOYSA-N

Compound name

2-[1-[1-[2-[[2-[tert-butyl(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]+	682.36328	254.7
[M+Na]+	704.34522	248.7
[M-H]-	680.34872	262.2
[M+NH4]+	699.38982	253.8
[M+K]+	720.31916	249.9
[M+H-H2O]+	664.35326	249.5
[M+HCOO]-	726.35420	255.0
[M+CH3COO]-	740.36985	275.8
[M+Na-2H]-	702.33067	242.8
[M]+	681.35545	255.7
[M]-	681.35655	255.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

682.36328

254.7

[M+Na]+

704.34522

248.7

[M-H]-

680.34872

262.2

[M+NH4]+

699.38982

253.8

[M+K]+

720.31916

249.9

[M+H-H2O]+

664.35326

249.5

[M+HCOO]-

726.35420

255.0

[M+CH3COO]-

740.36985

275.8

[M+Na-2H]-

702.33067

242.8

[M]+

681.35545

255.7

[M]-

681.35655

255.7

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

Aeruginosamide 693

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe