CID 129837278

Octacosyl triacontanoate

Structural Information

Molecular Formula
C58H116O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C58H116O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-48-50-52-54-56-58(59)60-57-55-53-51-49-47-45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-57H2,1-2H3
InChIKey
QYVJNQWOLBGEOX-UHFFFAOYSA-N
Compound name
octacosyl triacontanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

844.8975 Da
Monoisotopic Mass

29.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.90478 325.5
[M+Na]+ 867.88672 327.1
[M-H]- 843.89022 297.5
[M+NH4]+ 862.93132 323.5
[M+K]+ 883.86066 337.3
[M+H-H2O]+ 827.89476 322.6
[M+HCOO]- 889.89570 324.6
[M+CH3COO]- 903.91135 316.9
[M+Na-2H]- 865.87217 300.3
[M]+ 844.89695 325.7
[M]- 844.89805 325.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe