PubChemLite - Aeruginozamide aeg707 (C38H53N5O6S)

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(C(C)(C)C=C)C(C)(C)C=C

InChI

InChI=1S/C38H53N5O6S/c1-10-37(5,6)43(38(7,8)11-2)30(22-25-16-18-26(44)19-17-25)32(45)40-31(24(3)4)35(47)42-21-13-15-29(42)34(46)41-20-12-14-28(41)33-39-27(23-50-33)36(48)49-9/h10-11,16-19,23-24,28-31,44H,1-2,12-15,20-22H2,3-9H3,(H,40,45)

InChIKey

ULYATEVPOLNFPJ-UHFFFAOYSA-N

Compound name

methyl 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-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]+	708.37892	262.6
[M+Na]+	730.36086	256.5
[M-H]-	706.36436	271.0
[M+NH4]+	725.40546	261.2
[M+K]+	746.33480	257.2
[M+H-H2O]+	690.36890	256.9
[M+HCOO]-	752.36984	263.8
[M+CH3COO]-	766.38549	282.2
[M+Na-2H]-	728.34631	250.2
[M]+	707.37109	265.2
[M]-	707.37219	265.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

708.37892

262.6

[M+Na]+

730.36086

256.5

[M-H]-

706.36436

271.0

[M+NH4]+

725.40546

261.2

[M+K]+

746.33480

257.2

[M+H-H2O]+

690.36890

256.9

[M+HCOO]-

752.36984

263.8

[M+CH3COO]-

766.38549

282.2

[M+Na-2H]-

728.34631

250.2

[M]+

707.37109

265.2

[M]-

707.37219

265.2

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

Aeruginozamide aeg707

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe