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
3
Annotation Hits

0
References

368
Patents

394.38107 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.388346 214.1
[M+Na]+ 417.370288 213.3
[M-H]- 393.373794 210.8
[M+NH4]+ 412.414893 216.1
[M+K]+ 433.344228 208.5
[M+H-H2O]+ 377.378330 206.0
[M+HCOO]- 439.379271 224.9
[M+CH3COO]- 453.394921 229.3
[M+Na-2H]- 415.355736 208.0
[M]+ 394.38052142 223.0
[M]- 394.38161858 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