CID 76871839

Einecs 256-895-5

Structural Information

Molecular Formula
C18H28O4
SMILES
C1CC2CC1C3C2C(CC3)(COCC4CO4)COCC5CO5
InChI
InChI=1S/C18H28O4/c1-2-13-5-12(1)16-3-4-18(17(13)16,10-19-6-14-8-21-14)11-20-7-15-9-22-15/h12-17H,1-11H2
InChIKey
NAKUEGXKNSDYGY-UHFFFAOYSA-N
Compound name
2-[[3-(oxiran-2-ylmethoxymethyl)-3-tricyclo[5.2.1.02,6]decanyl]methoxymethyl]oxirane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

308.19876 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.206036 168.3
[M+Na]+ 331.187978 174.1
[M-H]- 307.191484 177.5
[M+NH4]+ 326.232583 178.0
[M+K]+ 347.161918 173.6
[M+H-H2O]+ 291.196020 166.0
[M+HCOO]- 353.196961 179.5
[M+CH3COO]- 367.212611 177.2
[M+Na-2H]- 329.173426 168.2
[M]+ 308.19821142 175.9
[M]- 308.19930858 175.9
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

patents stripe