CID 117863

9-octadecenoic acid (9z)-, isooctyl ester

Structural Information

Molecular Formula
C26H50O2
SMILES
CCCCCCCCC=CCCCCCCCC(=O)OCCCCCC(C)C
InChI
InChI=1S/C26H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26(27)28-24-21-18-19-22-25(2)3/h11-12,25H,4-10,13-24H2,1-3H3
InChIKey
SAUIGQBKPDQYHL-UHFFFAOYSA-N
Compound name
6-methylheptyl octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

327
Patents

394.38107 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.38835 214.1
[M+Na]+ 417.37029 213.3
[M-H]- 393.37379 210.8
[M+NH4]+ 412.41489 216.1
[M+K]+ 433.34423 208.5
[M+H-H2O]+ 377.37833 206.0
[M+HCOO]- 439.37927 224.9
[M+CH3COO]- 453.39492 229.3
[M+Na-2H]- 415.35574 208.0
[M]+ 394.38052 223.0
[M]- 394.38162 223.0
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