CID 5356106

Propyl oleate

Structural Information

Molecular Formula
C21H40O2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCCC
InChI
InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h11-12H,3-10,13-20H2,1-2H3/b12-11-
InChIKey
BVWMJLIIGRDFEI-QXMHVHEDSA-N
Compound name
propyl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1628
Patents

324.30283 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.31011 191.1
[M+Na]+ 347.29205 192.6
[M-H]- 323.29555 188.7
[M+NH4]+ 342.33665 205.6
[M+K]+ 363.26599 188.6
[M+H-H2O]+ 307.30009 183.9
[M+HCOO]- 369.30103 209.9
[M+CH3COO]- 383.31668 213.9
[M+Na-2H]- 345.27750 188.9
[M]+ 324.30228 198.8
[M]- 324.30338 198.8
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