CID 91205583

Ethyl 8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoate

Structural Information

Molecular Formula
C20H36O4
SMILES
CCCCCC1C(O1)CC2C(O2)CCCCCCCC(=O)OCC
InChI
InChI=1S/C20H36O4/c1-3-5-9-12-16-18(23-16)15-19-17(24-19)13-10-7-6-8-11-14-20(21)22-4-2/h16-19H,3-15H2,1-2H3
InChIKey
HPGHRGIPHODCEW-UHFFFAOYSA-N
Compound name
ethyl 8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

340.26135 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.268626 189.3
[M+Na]+ 363.250568 193.9
[M-H]- 339.254074 196.4
[M+NH4]+ 358.295173 190.9
[M+K]+ 379.224508 192.8
[M+H-H2O]+ 323.258610 181.3
[M+HCOO]- 385.259551 204.3
[M+CH3COO]- 399.275201 222.3
[M+Na-2H]- 361.236016 188.2
[M]+ 340.26080142 201.9
[M]- 340.26189858 201.9
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