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
5
Annotation Hits

23
References

3406
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

literature stripe

Patent stripe

patents stripe