CID 6437405

Ethyl ricinoleate

Structural Information

Molecular Formula
C20H38O3
SMILES
CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCC)O
InChI
InChI=1S/C20H38O3/c1-3-5-6-13-16-19(21)17-14-11-9-7-8-10-12-15-18-20(22)23-4-2/h11,14,19,21H,3-10,12-13,15-18H2,1-2H3/b14-11-/t19-/m1/s1
InChIKey
AZXVZUBIFYQWJK-KWRJMZDGSA-N
Compound name
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

757
Patents

326.2821 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.28938 190.6
[M+Na]+ 349.27132 191.8
[M-H]- 325.27482 187.0
[M+NH4]+ 344.31592 204.1
[M+K]+ 365.24526 188.2
[M+H-H2O]+ 309.27936 183.7
[M+HCOO]- 371.28030 207.4
[M+CH3COO]- 385.29595 210.9
[M+Na-2H]- 347.25677 187.2
[M]+ 326.28155 196.8
[M]- 326.28265 196.8
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