CID 5354133

Methyl ricinoleate

Structural Information

Molecular Formula
C19H36O3
SMILES
CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)O
InChI
InChI=1S/C19H36O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h10,13,18,20H,3-9,11-12,14-17H2,1-2H3/b13-10-/t18-/m1/s1
InChIKey
XKGDWZQXVZSXAO-ADYSOMBNSA-N
Compound name
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

24
References

3766
Patents

312.26645 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.27373 186.1
[M+Na]+ 335.25567 187.8
[M-H]- 311.25917 182.8
[M+NH4]+ 330.30027 200.2
[M+K]+ 351.22961 184.4
[M+H-H2O]+ 295.26371 179.4
[M+HCOO]- 357.26465 203.3
[M+CH3COO]- 371.28030 208.0
[M+Na-2H]- 333.24112 183.3
[M]+ 312.26590 191.9
[M]- 312.26700 191.9
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

No patent data available for this compound.