CID 68932

Menglytate

Structural Information

Molecular Formula
C14H26O3
SMILES
CCOCC(=O)O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C
InChI
InChI=1S/C14H26O3/c1-5-16-9-14(15)17-13-8-11(4)6-7-12(13)10(2)3/h10-13H,5-9H2,1-4H3/t11-,12+,13-/m1/s1
InChIKey
DXGZIMYAPNIRHS-FRRDWIJNSA-N
Compound name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-ethoxyacetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

204
Patents

242.1882 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.195476 159.5
[M+Na]+ 265.177418 163.3
[M-H]- 241.180924 161.9
[M+NH4]+ 260.222023 177.2
[M+K]+ 281.151358 162.8
[M+H-H2O]+ 225.185460 153.4
[M+HCOO]- 287.186401 176.9
[M+CH3COO]- 301.202051 196.1
[M+Na-2H]- 263.162866 158.3
[M]+ 242.18765142 160.0
[M]- 242.18874858 160.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe