CID 111361

68784-90-7

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
1
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]+ 425.43532 225.7
[M+Na]+ 447.41726 223.2
[M-H]- 423.42076 212.4
[M+NH4]+ 442.46186 227.9
[M+K]+ 463.39120 219.9
[M+H-H2O]+ 407.42530 217.7
[M+HCOO]- 469.42624 223.8
[M+CH3COO]- 483.44189 238.8
[M+Na-2H]- 445.40271 214.8
[M]+ 424.42749 224.7
[M]- 424.42859 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.