CID 111361

2,6,8-trimethyl-4-nonyl palmitate

Structural Information

Molecular Formula
C28H56O2
SMILES
CCCCCCCCCCCCCCCC(=O)OC(CC(C)C)CC(C)CC(C)C
InChI
InChI=1S/C28H56O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(29)30-27(22-25(4)5)23-26(6)21-24(2)3/h24-27H,7-23H2,1-6H3
InChIKey
CQCZSONTBHAKRK-UHFFFAOYSA-N
Compound name
2,6,8-trimethylnonan-4-yl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

424.42804 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.435316 225.7
[M+Na]+ 447.417258 223.2
[M-H]- 423.420764 212.4
[M+NH4]+ 442.461863 227.9
[M+K]+ 463.391198 219.9
[M+H-H2O]+ 407.425300 217.7
[M+HCOO]- 469.426241 223.8
[M+CH3COO]- 483.441891 238.8
[M+Na-2H]- 445.402706 214.8
[M]+ 424.42749142 224.7
[M]- 424.42858858 224.7
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.