CID 536975

Propan-2-yl 8-(3-octyloxiran-2-yl)octanoate

Structural Information

Molecular Formula
C21H40O3
SMILES
CCCCCCCCC1C(O1)CCCCCCCC(=O)OC(C)C
InChI
InChI=1S/C21H40O3/c1-4-5-6-7-9-12-15-19-20(24-19)16-13-10-8-11-14-17-21(22)23-18(2)3/h18-20H,4-17H2,1-3H3
InChIKey
KTOXFGSORDAWNM-UHFFFAOYSA-N
Compound name
propan-2-yl 8-(3-octyloxiran-2-yl)octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

340.29776 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.305036 190.2
[M+Na]+ 363.286978 194.2
[M-H]- 339.290484 193.5
[M+NH4]+ 358.331583 198.5
[M+K]+ 379.260918 191.4
[M+H-H2O]+ 323.295020 182.2
[M+HCOO]- 385.295961 207.6
[M+CH3COO]- 399.311611 219.2
[M+Na-2H]- 361.272426 188.3
[M]+ 340.29721142 201.5
[M]- 340.29830858 201.5
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