PubChemLite - Harzianic acid (C19H27NO6)

Structural Information

Molecular Formula

SMILES

CCC/C=C/C=C/C(=C\1/C(=O)C(N(C1=O)C)CC(C(C)C)(C(=O)O)O)/O

InChI

InChI=1S/C19H27NO6/c1-5-6-7-8-9-10-14(21)15-16(22)13(20(4)17(15)23)11-19(26,12(2)3)18(24)25/h7-10,12-13,21,26H,5-6,11H2,1-4H3,(H,24,25)/b8-7+,10-9+,15-14+

InChIKey

FQSWTHMMNDRFAI-RFJZBCCMSA-N

Compound name

2-hydroxy-2-[[(4E)-4-[(2E,4E)-1-hydroxyocta-2,4-dienylidene]-1-methyl-3,5-dioxopyrrolidin-2-yl]methyl]-3-methylbutanoic 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]+	366.19112	187.7
[M+Na]+	388.17306	191.3
[M+NH4]+	383.21766	188.1
[M+K]+	404.14700	192.2
[M-H]-	364.17656	181.2
[M+Na-2H]-	386.15851	182.8
[M]+	365.18329	185.4
[M]-	365.18439	185.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.19112

187.7

[M+Na]+

388.17306

191.3

[M+NH4]+

383.21766

188.1

[M+K]+

404.14700

192.2

[M-H]-

364.17656

181.2

[M+Na-2H]-

386.15851

182.8

[M]+

365.18329

185.4

[M]-

365.18439

185.4

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

Harzianic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe