CID 22623513

Octyldodecyl behenate

Structural Information

Molecular Formula
C42H84O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChI
InChI=1S/C42H84O2/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-28-30-33-36-39-42(43)44-40-41(37-34-31-15-12-9-6-3)38-35-32-29-17-14-11-8-5-2/h41H,4-40H2,1-3H3
InChIKey
MQHZSBOMTFGHIH-UHFFFAOYSA-N
Compound name
2-octyldodecyl docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1981
Patents

620.64716 Da
Monoisotopic Mass

20.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.65444 274.1
[M+Na]+ 643.63638 279.0
[M-H]- 619.63988 253.7
[M+NH4]+ 638.68098 274.0
[M+K]+ 659.61032 283.2
[M+H-H2O]+ 603.64442 273.5
[M+HCOO]- 665.64536 276.6
[M+CH3COO]- 679.66101 275.8
[M+Na-2H]- 641.62183 255.8
[M]+ 620.64661 274.6
[M]- 620.64771 274.6
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