CID 5354175

Butyl ricinoleate

Structural Information

Molecular Formula
C22H42O3
SMILES
CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCCCC)O
InChI
InChI=1S/C22H42O3/c1-3-5-7-14-17-21(23)18-15-12-10-8-9-11-13-16-19-22(24)25-20-6-4-2/h12,15,21,23H,3-11,13-14,16-20H2,1-2H3/b15-12-/t21-/m1/s1
InChIKey
HGWAKQDTQVDVRP-OKULMJQMSA-N
Compound name
butyl (Z,12R)-12-hydroxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2118
Patents

354.3134 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.32068 199.5
[M+Na]+ 377.30262 199.9
[M-H]- 353.30612 195.5
[M+NH4]+ 372.34722 211.8
[M+K]+ 393.27656 195.7
[M+H-H2O]+ 337.31066 192.2
[M+HCOO]- 399.31160 215.6
[M+CH3COO]- 413.32725 216.8
[M+Na-2H]- 375.28807 195.0
[M]+ 354.31285 206.4
[M]- 354.31395 206.4
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