CID 76962468

Caprylyl eicosenoate

Structural Information

Molecular Formula
C28H54O2
SMILES
CCCCCCCCCCCCCCCCC/C=C/C(=O)OCCCCCCCC
InChI
InChI=1S/C28H54O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28(29)30-27-25-23-10-8-6-4-2/h24,26H,3-23,25,27H2,1-2H3/b26-24+
InChIKey
CCLGPNMJHDCQIP-SHHOIMCASA-N
Compound name
octyl (E)-icos-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

422.41238 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.41966 219.3
[M+Na]+ 445.40160 225.2
[M+NH4]+ 440.44620 222.3
[M+K]+ 461.37554 223.1
[M-H]- 421.40510 217.3
[M+Na-2H]- 443.38705 217.2
[M]+ 422.41183 219.2
[M]- 422.41293 219.2
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