CID 44144782

Einecs 306-098-4

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
2
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]+ 395.388346 211.0
[M+Na]+ 417.370288 209.8
[M-H]- 393.373794 211.0
[M+NH4]+ 412.414893 222.4
[M+K]+ 433.344228 205.7
[M+H-H2O]+ 377.378330 202.8
[M+HCOO]- 439.379271 224.0
[M+CH3COO]- 453.394921 229.7
[M+Na-2H]- 415.355736 203.3
[M]+ 394.38052142 214.4
[M]- 394.38161858 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.