CID 71587867

Butyloctyl behenate

Structural Information

Molecular Formula
C34H68O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChI
InChI=1S/C34H68O2/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-31-34(35)36-32-33(29-9-6-3)30-27-11-8-5-2/h33H,4-32H2,1-3H3
InChIKey
NBOIJOVKRFEOAU-UHFFFAOYSA-N
Compound name
2-butyloctyl docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

508.52194 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.52922 247.4
[M+Na]+ 531.51116 248.3
[M+NH4]+ 526.55576 246.5
[M+K]+ 547.48510 246.8
[M-H]- 507.51466 229.6
[M+Na-2H]- 529.49661 246.0
[M]+ 508.52139 242.4
[M]- 508.52249 242.4
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

patents stripe