CID 56936030

4-methyl-3-heptyl oleate

Structural Information

Molecular Formula
C26H50O2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC(CC)C(C)CCC
InChI
InChI=1S/C26H50O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-25(7-3)24(4)22-6-2/h14-15,24-25H,5-13,16-23H2,1-4H3/b15-14-
InChIKey
JNAHKRYBYLASGC-PFONDFGASA-N
Compound name
4-methylheptan-3-yl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.38107 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.38835 214.7
[M+Na]+ 417.37029 213.7
[M-H]- 393.37379 211.5
[M+NH4]+ 412.41489 217.1
[M+K]+ 433.34423 209.4
[M+H-H2O]+ 377.37833 206.8
[M+HCOO]- 439.37927 222.0
[M+CH3COO]- 453.39492 230.1
[M+Na-2H]- 415.35574 207.4
[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

literature stripe

Patent stripe

No patent data available for this compound.