PubChemLite - (10s,3r,5r,6r)-10-(methoxycarbonyl)-5-[(methoxycarbonyl)methyl]-6,10-dimethyl-4-methylenebicyclo[4.4.0]dec-3-yl 2,2,2-trifluoroacetate (C20H27F3O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC[C@]([C@@H]1C[C@H](C(=C)[C@@H]2CC(=O)OC)OC(=O)C(F)(F)F)(C)C(=O)OC

InChI

InChI=1S/C20H27F3O6/c1-11-12(9-15(24)27-4)18(2)7-6-8-19(3,16(25)28-5)14(18)10-13(11)29-17(26)20(21,22)23/h12-14H,1,6-10H2,2-5H3/t12-,13+,14+,18+,19-/m0/s1

InChIKey

UMBJGKAGIKSTNT-YLWMSMLNSA-N

Compound name

methyl (1S,4aR,5R,7R,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-7-(2,2,2-trifluoroacetyl)oxy-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

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]+	421.18324	191.2
[M+Na]+	443.16518	196.6
[M-H]-	419.16868	190.3
[M+NH4]+	438.20978	206.5
[M+K]+	459.13912	195.4
[M+H-H2O]+	403.17322	185.0
[M+HCOO]-	465.17416	198.8
[M+CH3COO]-	479.18981	225.3
[M+Na-2H]-	441.15063	189.4
[M]+	420.17541	189.0
[M]-	420.17651	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.18324

191.2

[M+Na]+

443.16518

196.6

[M-H]-

419.16868

190.3

[M+NH4]+

438.20978

206.5

[M+K]+

459.13912

195.4

[M+H-H2O]+

403.17322

185.0

[M+HCOO]-

465.17416

198.8

[M+CH3COO]-

479.18981

225.3

[M+Na-2H]-

441.15063

189.4

[M]+

420.17541

189.0

[M]-

420.17651

189.0

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

(10s,3r,5r,6r)-10-(methoxycarbonyl)-5-[(methoxycarbonyl)methyl]-6,10-dimethyl-4-methylenebicyclo[4.4.0]dec-3-yl 2,2,2-trifluoroacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe