CID 167438138

2-decyltetradecyl (13z)-docos-13-enoate

Structural Information

Molecular Formula
C46H90O2
SMILES
CCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C46H90O2/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-29-31-34-37-40-43-46(47)48-44-45(41-38-35-32-18-15-12-9-6-3)42-39-36-33-30-20-17-14-11-8-5-2/h22-23,45H,4-21,24-44H2,1-3H3/b23-22-
InChIKey
HWEHUBBNKDFFIZ-FCQUAONHSA-N
Compound name
2-decyltetradecyl (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

674.6941 Da
Monoisotopic Mass

21.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.70138 284.8
[M+Na]+ 697.68332 289.6
[M-H]- 673.68682 263.7
[M+NH4]+ 692.72792 284.9
[M+K]+ 713.65726 295.0
[M+H-H2O]+ 657.69136 283.9
[M+HCOO]- 719.69230 286.7
[M+CH3COO]- 733.70795 285.4
[M+Na-2H]- 695.66877 265.4
[M]+ 674.69355 284.9
[M]- 674.69465 284.9
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.