CID 5282674

2-propyl-9z-octadecenoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

324.30283 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.31011 192.0
[M+Na]+ 347.29205 192.8
[M-H]- 323.29555 188.2
[M+NH4]+ 342.33665 205.5
[M+K]+ 363.26599 188.3
[M+H-H2O]+ 307.30009 185.1
[M+HCOO]- 369.30103 208.2
[M+CH3COO]- 383.31668 212.7
[M+Na-2H]- 345.27750 188.0
[M]+ 324.30228 197.2
[M]- 324.30338 197.2
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