CID 6437731

Cetyl ricinoleate

Structural Information

Molecular Formula
C34H66O3
SMILES
CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O
InChI
InChI=1S/C34H66O3/c1-3-5-7-9-10-11-12-13-14-15-18-21-24-28-32-37-34(36)31-27-23-20-17-16-19-22-26-30-33(35)29-25-8-6-4-2/h22,26,33,35H,3-21,23-25,27-32H2,1-2H3/b26-22-/t33-/m1/s1
InChIKey
XAMHKORMKJIEFW-AYTKPMRMSA-N
Compound name
hexadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6414
Patents

522.5012 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.50848 245.5
[M+Na]+ 545.49042 250.9
[M-H]- 521.49392 229.2
[M+NH4]+ 540.53502 244.4
[M+K]+ 561.46436 251.3
[M+H-H2O]+ 505.49846 244.9
[M+HCOO]- 567.49940 250.3
[M+CH3COO]- 581.51505 251.5
[M+Na-2H]- 543.47587 230.0
[M]+ 522.50065 244.9
[M]- 522.50175 244.9
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