CID 13531347

Stearyl erucate

Structural Information

Molecular Formula
C40H78O2
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C40H78O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-39H2,1-2H3/b19-17-
InChIKey
ZFCUBQOYWAZKNO-ZPHPHTNESA-N
Compound name
octadecyl (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2339
Patents

590.60016 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.60744 264.2
[M+Na]+ 613.58938 265.1
[M+NH4]+ 608.63398 262.3
[M+K]+ 629.56332 264.7
[M-H]- 589.59288 244.0
[M+Na-2H]- 611.57483 261.0
[M]+ 590.59961 258.7
[M]- 590.60071 258.7
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