PubChemLite - Oscillariolide (C41H69BrO11)

Structural Information

Molecular Formula

SMILES

CC1CC(CC(CC(=CC(=O)OC2CC(C1)OC2(C)C(C=C(C)CC(C(C)(C)C(CC(C(C)C(CC(CC(=C)C(=CBr)OC)O)O)O)O)O)O)C)C)O

InChI

InChI=1S/C41H69BrO11/c1-23-11-24(2)17-39(50)52-38-20-31(14-25(3)13-29(43)12-23)53-41(38,9)37(49)16-26(4)15-35(47)40(7,8)36(48)21-33(46)28(6)32(45)19-30(44)18-27(5)34(22-42)51-10/h16-17,22-23,25,28-33,35-38,43-49H,5,11-15,18-21H2,1-4,6-10H3

InChIKey

PLLOEODSUMNSFG-UHFFFAOYSA-N

Compound name

15-(17-bromo-1,5,7,9,11,13-hexahydroxy-16-methoxy-3,6,6,10-tetramethyl-15-methylideneheptadeca-2,16-dienyl)-9-hydroxy-5,7,11,15-tetramethyl-2,14-dioxabicyclo[11.2.1]hexadec-4-en-3-one

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]+	817.40962	275.5
[M+Na]+	839.39156	277.4
[M-H]-	815.39506	278.3
[M+NH4]+	834.43616	277.0
[M+K]+	855.36550	265.6
[M+H-H2O]+	799.39960	255.1
[M+HCOO]-	861.40054	277.9
[M+CH3COO]-	875.41619	279.8
[M+Na-2H]-	837.37701	297.1
[M]+	816.40179	293.4
[M]-	816.40289	293.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

817.40962

275.5

[M+Na]+

839.39156

277.4

[M-H]-

815.39506

278.3

[M+NH4]+

834.43616

277.0

[M+K]+

855.36550

265.6

[M+H-H2O]+

799.39960

255.1

[M+HCOO]-

861.40054

277.9

[M+CH3COO]-

875.41619

279.8

[M+Na-2H]-

837.37701

297.1

[M]+

816.40179

293.4

[M]-

816.40289

293.4

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

Oscillariolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe