PubChemLite - Veraguamide k (C39H65BrN4O9)

Structural Information

Molecular Formula

SMILES

CCC(C)C(C(=O)N1CCCC1C(=O)N(C)C(C(C)C)C(=O)OCC)OC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(C)C(CCCC#CBr)O

InChI

InChI=1S/C39H65BrN4O9/c1-13-26(9)33(37(49)44-22-18-19-28(44)35(47)42(11)31(24(5)6)38(50)52-14-2)53-39(51)32(25(7)8)43(12)36(48)30(23(3)4)41-34(46)27(10)29(45)20-16-15-17-21-40/h23-33,45H,13-16,18-20,22H2,1-12H3,(H,41,46)

InChIKey

LUHSXKWLOOLDHE-UHFFFAOYSA-N

Compound name

ethyl 2-[[1-[2-[2-[[2-[(8-bromo-3-hydroxy-2-methyloct-7-ynoyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoate

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]+	813.40078	314.1
[M+Na]+	835.38272	330.7
[M-H]-	811.38622	329.8
[M+NH4]+	830.42732	340.0
[M+K]+	851.35666	332.5
[M+H-H2O]+	795.39076	321.4
[M+HCOO]-	857.39170	290.1
[M+CH3COO]-	871.40735	295.3
[M+Na-2H]-	833.36817	306.6
[M]+	812.39295	313.3
[M]-	812.39405	313.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

813.40078

314.1

[M+Na]+

835.38272

330.7

[M-H]-

811.38622

329.8

[M+NH4]+

830.42732

340.0

[M+K]+

851.35666

332.5

[M+H-H2O]+

795.39076

321.4

[M+HCOO]-

857.39170

290.1

[M+CH3COO]-

871.40735

295.3

[M+Na-2H]-

833.36817

306.6

[M]+

812.39295

313.3

[M]-

812.39405

313.3

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

Veraguamide k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe