CID 86575289

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

Structural Information

Molecular Formula
C21H34O3
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

compound 2d structure
1
Annotation Hits

1
References

8
Patents

334.2508 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.