PubChemLite - [(6e,10z,11ar)-6-methyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate (C20H28O4)

Structural Information

Molecular Formula

SMILES

C/C/1=C\CC/C(=C/[C@@H]2C(CC1)C(=C)C(=O)O2)/COC(=O)CC(C)C

InChI

InChI=1S/C20H28O4/c1-13(2)10-19(21)23-12-16-7-5-6-14(3)8-9-17-15(4)20(22)24-18(17)11-16/h6,11,13,17-18H,4-5,7-10,12H2,1-3H3/b14-6+,16-11-/t17?,18-/m1/s1

InChIKey

DCBNPSQJFILSPX-UQSRDBMBSA-N

Compound name

[(6E,10Z,11aR)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate

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	177.6
[M+Na]+	355.18798	182.9
[M-H]-	331.19148	179.6
[M+NH4]+	350.23258	190.8
[M+K]+	371.16192	181.6
[M+H-H2O]+	315.19602	175.5
[M+HCOO]-	377.19696	192.9
[M+CH3COO]-	391.21261	208.3
[M+Na-2H]-	353.17343	173.9
[M]+	332.19821	176.7
[M]-	332.19931	176.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.20604

177.6

[M+Na]+

355.18798

182.9

[M-H]-

331.19148

179.6

[M+NH4]+

350.23258

190.8

[M+K]+

371.16192

181.6

[M+H-H2O]+

315.19602

175.5

[M+HCOO]-

377.19696

192.9

[M+CH3COO]-

391.21261

208.3

[M+Na-2H]-

353.17343

173.9

[M]+

332.19821

176.7

[M]-

332.19931

176.7

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

[(6e,10z,11ar)-6-methyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe