PubChemLite - Clavirolide a (C20H28O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@H]2[C@@]3(C(=C(C(=O)O2)C)CC[C@]3(C/C=C(/CC(=O)C1)\C)C)O

InChI

InChI=1S/C20H28O4/c1-12-5-7-19(4)8-6-16-14(3)18(22)24-17(20(16,19)23)11-13(2)10-15(21)9-12/h5,13,17,23H,6-11H2,1-4H3/b12-5+/t13-,17-,19-,20-/m1/s1

InChIKey

JVYXSCVDLGVIRM-NOYREHSQSA-N

Compound name

(1R,3S,7E,10S,17R)-17-hydroxy-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione

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]+	333.20604	176.0
[M+Na]+	355.18798	183.8
[M-H]-	331.19148	177.7
[M+NH4]+	350.23258	194.1
[M+K]+	371.16192	181.5
[M+H-H2O]+	315.19602	175.2
[M+HCOO]-	377.19696	187.7
[M+CH3COO]-	391.21261	206.0
[M+Na-2H]-	353.17343	176.3
[M]+	332.19821	173.2
[M]-	332.19931	173.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.20604

176.0

[M+Na]+

355.18798

183.8

[M-H]-

331.19148

177.7

[M+NH4]+

350.23258

194.1

[M+K]+

371.16192

181.5

[M+H-H2O]+

315.19602

175.2

[M+HCOO]-

377.19696

187.7

[M+CH3COO]-

391.21261

206.0

[M+Na-2H]-

353.17343

176.3

[M]+

332.19821

173.2

[M]-

332.19931

173.2

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

Clavirolide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe