PubChemLite - Methyl (2z)-2-[tetraethyl(dimethyl)[?]ylidene]acetate (C21H34O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H34O3/c1-8-14-13-20(10-3)19(6)18(14,5)15(9-2)21(19,11-4)16(24-20)12-17(22)23-7/h12,14-15H,8-11,13H2,1-7H3/b16-12-/t14-,15-,18-,19+,20-,21-/m1/s1

InChIKey

QJEFDFUVBWNBLH-NYHZXQEESA-N

Compound name

methyl (2Z)-2-[(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-1,9-dimethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate

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]+	335.25808	181.5
[M+Na]+	357.24002	188.5
[M-H]-	333.24352	186.8
[M+NH4]+	352.28462	201.8
[M+K]+	373.21396	187.4
[M+H-H2O]+	317.24806	177.6
[M+HCOO]-	379.24900	195.7
[M+CH3COO]-	393.26465	216.7
[M+Na-2H]-	355.22547	182.9
[M]+	334.25025	197.0
[M]-	334.25135	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.25808

181.5

[M+Na]+

357.24002

188.5

[M-H]-

333.24352

186.8

[M+NH4]+

352.28462

201.8

[M+K]+

373.21396

187.4

[M+H-H2O]+

317.24806

177.6

[M+HCOO]-

379.24900

195.7

[M+CH3COO]-

393.26465

216.7

[M+Na-2H]-

355.22547

182.9

[M]+

334.25025

197.0

[M]-

334.25135

197.0

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

Methyl (2z)-2-[tetraethyl(dimethyl)[?]ylidene]acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe