PubChemLite - 3'-n-acetyl-4'-o-(10,12-octadecadienoyl)fusarochromanone (C35H52N2O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C/C=C/CCCCCCCCC(=O)OCC(CC(=O)C1=C(C2=C(C=C1)OC(CC2=O)(C)C)N)NC(=O)C

InChI

InChI=1S/C35H52N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(41)42-25-27(37-26(2)38)23-29(39)28-21-22-31-33(34(28)36)30(40)24-35(3,4)43-31/h9-12,21-22,27H,5-8,13-20,23-25,36H2,1-4H3,(H,37,38)/b10-9+,12-11+

InChIKey

MCIFNOLGPRTLRK-HULFFUFUSA-N

Compound name

[2-acetamido-4-(5-amino-2,2-dimethyl-4-oxo-3H-chromen-6-yl)-4-oxobutyl] (10E,12E)-octadeca-10,12-dienoate

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]+	597.38978	254.9
[M+Na]+	619.37172	253.2
[M-H]-	595.37522	255.5
[M+NH4]+	614.41632	258.2
[M+K]+	635.34566	249.3
[M+H-H2O]+	579.37976	245.8
[M+HCOO]-	641.38070	266.0
[M+CH3COO]-	655.39635	269.8
[M+Na-2H]-	617.35717	246.5
[M]+	596.38195	261.3
[M]-	596.38305	261.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.38978

254.9

[M+Na]+

619.37172

253.2

[M-H]-

595.37522

255.5

[M+NH4]+

614.41632

258.2

[M+K]+

635.34566

249.3

[M+H-H2O]+

579.37976

245.8

[M+HCOO]-

641.38070

266.0

[M+CH3COO]-

655.39635

269.8

[M+Na-2H]-

617.35717

246.5

[M]+

596.38195

261.3

[M]-

596.38305

261.3

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

3'-n-acetyl-4'-o-(10,12-octadecadienoyl)fusarochromanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe