CID 56936032

4-methyl-3-heptyl palmitoleate

Structural Information

Molecular Formula
C24H46O2
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC(CC)C(C)CCC
InChI
InChI=1S/C24H46O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-21-24(25)26-23(7-3)22(4)20-6-2/h12-13,22-23H,5-11,14-21H2,1-4H3/b13-12-
InChIKey
SXBQGMISTDXSCC-SEYXRHQNSA-N
Compound name
4-methylheptan-3-yl (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.3498 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.35708 205.8
[M+Na]+ 389.33902 205.7
[M-H]- 365.34252 203.0
[M+NH4]+ 384.38362 218.4
[M+K]+ 405.31296 201.8
[M+H-H2O]+ 349.34706 198.3
[M+HCOO]- 411.34800 221.5
[M+CH3COO]- 425.36365 224.2
[M+Na-2H]- 387.32447 199.5
[M]+ 366.34925 213.3
[M]- 366.35035 213.3
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

No patent data available for this compound.