CID 3085768

2-cyclohexene-1-octanoic acid, 5(or 6)-((dodecyloxy)carbonyl)-4-hexyl-, dodecyl ester

Structural Information

Molecular Formula
C45H84O4
SMILES
CCCCCCCCCCCCOC(=O)CCCCCCC[C@H]1C[C@H]([C@@H](C=C1)CCCCCC)C(=O)OCCCCCCCCCCCC
InChI
InChI=1S/C45H84O4/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/h36-37,41-43H,4-35,38-40H2,1-3H3/t41-,42-,43-/m1/s1
InChIKey
RJBNDRAQWRZKCU-QPHPTHAZSA-N
Compound name
dodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.63696 Da
Monoisotopic Mass

18.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.64424 276.4
[M+Na]+ 711.62618 282.2
[M-H]- 687.62968 259.3
[M+NH4]+ 706.67078 278.8
[M+K]+ 727.60012 284.5
[M+H-H2O]+ 671.63422 277.4
[M+HCOO]- 733.63516 285.3
[M+CH3COO]- 747.65081 285.1
[M+Na-2H]- 709.61163 258.2
[M]+ 688.63641 276.7
[M]- 688.63751 276.7
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.