CID 3085769

Cyclohexaneoctanoic acid, ((dodecyloxy)carbonyl)-4-hexyl-, dodecyl ester

Structural Information

Molecular Formula
C45H86O4
SMILES
CCCCCCCCCCCCOC(=O)CCCCCCC[C@H]1CC[C@@H]([C@@H](C1)C(=O)OCCCCCCCCCCCC)CCCCCC
InChI
InChI=1S/C45H86O4/c1-4-7-10-13-15-17-19-21-26-31-38-48-44(46)35-30-25-23-24-28-33-41-36-37-42(34-29-12-9-6-3)43(40-41)45(47)49-39-32-27-22-20-18-16-14-11-8-5-2/h41-43H,4-40H2,1-3H3/t41-,42-,43+/m0/s1
InChIKey
JWKMYQVTPMFTTP-KWDKOVGYSA-N
Compound name
dodecyl (1R,2S,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.6526 Da
Monoisotopic Mass

19.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.65988 280.3
[M+Na]+ 713.64182 285.7
[M-H]- 689.64532 263.1
[M+NH4]+ 708.68642 282.5
[M+K]+ 729.61576 288.4
[M+H-H2O]+ 673.64986 281.1
[M+HCOO]- 735.65080 289.2
[M+CH3COO]- 749.66645 285.5
[M+Na-2H]- 711.62727 261.6
[M]+ 690.65205 280.4
[M]- 690.65315 280.4
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.