CID 91864476

Cetyl acetyl ricinoleate

Structural Information

Molecular Formula
C36H68O4
SMILES
CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(=O)C
InChI
InChI=1S/C36H68O4/c1-4-6-8-10-11-12-13-14-15-16-19-22-25-29-33-39-36(38)32-28-24-21-18-17-20-23-27-31-35(40-34(3)37)30-26-9-7-5-2/h23,27,35H,4-22,24-26,28-33H2,1-3H3/b27-23-/t35-/m1/s1
InChIKey
RGNVKHVOMYVFJE-JCZPVMMZSA-N
Compound name
hexadecyl (Z,12R)-12-acetyloxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

564.5118 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.51908 252.8
[M+Na]+ 587.50102 259.4
[M-H]- 563.50452 239.2
[M+NH4]+ 582.54562 256.6
[M+K]+ 603.47496 260.6
[M+H-H2O]+ 547.50906 254.0
[M+HCOO]- 609.51000 257.1
[M+CH3COO]- 623.52565 260.6
[M+Na-2H]- 585.48647 238.0
[M]+ 564.51125 253.4
[M]- 564.51235 253.4
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

patents stripe