CID 92036710

Nonanoic acid, 2-octyldodecyl ester

Structural Information

Molecular Formula
C29H58O2
SMILES
CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCC
InChI
InChI=1S/C29H58O2/c1-4-7-10-13-16-17-19-22-25-28(24-21-18-14-11-8-5-2)27-31-29(30)26-23-20-15-12-9-6-3/h28H,4-27H2,1-3H3
InChIKey
LVPJURURGAEJEH-UHFFFAOYSA-N
Compound name
2-octyldodecyl nonanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

20
Patents

438.4437 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.45098 228.8
[M+Na]+ 461.43292 226.3
[M-H]- 437.43642 224.7
[M+NH4]+ 456.47752 229.0
[M+K]+ 477.40686 221.3
[M+H-H2O]+ 421.44096 220.0
[M+HCOO]- 483.44190 236.2
[M+CH3COO]- 497.45755 239.4
[M+Na-2H]- 459.41837 221.0
[M]+ 438.44315 239.6
[M]- 438.44425 239.6
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