CID 44144782

96097-19-7

Structural Information

Molecular Formula
C26H50O2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@H](CC[C@@H]1C(C)C)C
InChI
InChI=1S/C26H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(27)28-25-21-23(4)19-20-24(25)22(2)3/h22-25H,5-21H2,1-4H3/t23-,24+,25-/m0/s1
InChIKey
VGLJQMIPINKCBI-GVAUOCQISA-N
Compound name
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.38107 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.38835 211.0
[M+Na]+ 417.37029 209.8
[M-H]- 393.37379 211.0
[M+NH4]+ 412.41489 222.4
[M+K]+ 433.34423 205.7
[M+H-H2O]+ 377.37833 202.8
[M+HCOO]- 439.37927 224.0
[M+CH3COO]- 453.39492 229.7
[M+Na-2H]- 415.35574 203.3
[M]+ 394.38052 214.4
[M]- 394.38162 214.4
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.