CID 80176

6076-42-2

Structural Information

Molecular Formula
C57H116O3
SMILES
CCCCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C57H116O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-55-57(60-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3
InChIKey
YEOQJOVGXZYQOZ-UHFFFAOYSA-N
Compound name
1-(2,3-dioctadecoxypropoxy)octadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

848.89246 Da
Monoisotopic Mass

26.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.89974 327.1
[M+Na]+ 871.88168 327.8
[M-H]- 847.88518 299.3
[M+NH4]+ 866.92628 325.7
[M+K]+ 887.85562 338.0
[M+H-H2O]+ 831.88972 324.5
[M+HCOO]- 893.89066 325.8
[M+CH3COO]- 907.90631 316.6
[M+Na-2H]- 869.86713 301.4
[M]+ 848.89191 327.8
[M]- 848.89301 327.8
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