CID 6365696

Geranyl caprylate

Structural Information

Molecular Formula
C18H32O2
SMILES
CCCCCCCC(=O)OC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C18H32O2/c1-5-6-7-8-9-13-18(19)20-15-14-17(4)12-10-11-16(2)3/h11,14H,5-10,12-13,15H2,1-4H3/b17-14+
InChIKey
YYBMOGCOPQVSLQ-SAPNQHFASA-N
Compound name
[(2E)-3,7-dimethylocta-2,6-dienyl] octanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

235
Patents

280.24023 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.24751 175.5
[M+Na]+ 303.22945 182.9
[M+NH4]+ 298.27405 180.6
[M+K]+ 319.20339 176.3
[M-H]- 279.23295 173.3
[M+Na-2H]- 301.21490 175.2
[M]+ 280.23968 175.5
[M]- 280.24078 175.5
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