PubChemLite - Izumenolide (C40H74O14S3)

Structural Information

Molecular Formula

SMILES

C/C=C/CCCCCCC(CC1CCCCCCCCCCCC(CC(CCCCCCCCCCC/C=C/C(=O)O1)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C40H74O14S3/c1-2-3-4-5-14-20-25-30-37(52-55(42,43)44)34-36-29-24-19-15-11-9-12-17-22-27-32-39(54-57(48,49)50)35-38(53-56(45,46)47)31-26-21-16-10-7-6-8-13-18-23-28-33-40(41)51-36/h2-3,28,33,36-39H,4-27,29-32,34-35H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)/b3-2+,33-28+

InChIKey

ZIKVIJYTFFPQEA-JPKODDBNSA-N

Compound name

[(E)-1-[(28E)-30-oxo-14,16-disulfooxy-1-oxacyclotriacont-28-en-2-yl]undec-9-en-2-yl] hydrogen sulfate

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]+	875.43138	269.0
[M+Na]+	897.41332	255.5
[M-H]-	873.41682	262.8
[M+NH4]+	892.45792	252.9
[M+K]+	913.38726	255.8
[M+H-H2O]+	857.42136	269.5
[M+HCOO]-	919.42230	252.5
[M+CH3COO]-	933.43795	269.5
[M+Na-2H]-	895.39877	271.5
[M]+	874.42355	260.0
[M]-	874.42465	260.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

875.43138

269.0

[M+Na]+

897.41332

255.5

[M-H]-

873.41682

262.8

[M+NH4]+

892.45792

252.9

[M+K]+

913.38726

255.8

[M+H-H2O]+

857.42136

269.5

[M+HCOO]-

919.42230

252.5

[M+CH3COO]-

933.43795

269.5

[M+Na-2H]-

895.39877

271.5

[M]+

874.42355

260.0

[M]-

874.42465

260.0

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

Izumenolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe