CID 171118883

2-docosyl-3-hydroxy-40-oxo-41-methyl-heptapentacontanoic acid

Structural Information

Molecular Formula
C80H158O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C80H158O4/c1-4-6-8-10-12-14-16-18-20-21-22-39-42-45-49-53-57-61-65-69-73-77(80(83)84)79(82)75-71-67-63-59-55-51-47-44-41-38-36-34-32-30-28-26-24-23-25-27-29-31-33-35-37-40-43-46-50-54-58-62-66-70-74-78(81)76(3)72-68-64-60-56-52-48-19-17-15-13-11-9-7-5-2/h76-77,79,82H,4-75H2,1-3H3,(H,83,84)
InChIKey
BDOSWYQJDDDMJQ-UHFFFAOYSA-N
Compound name
2-docosyl-3-hydroxy-41-methyl-40-oxoheptapentacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1183.2161 Da
Monoisotopic Mass

37.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1184.2234 376.5
[M+Na]+ 1206.2053 374.8
[M-H]- 1182.2088 348.5
[M+NH4]+ 1201.2499 379.0
[M+K]+ 1222.1793 395.3
[M+H-H2O]+ 1166.2134 373.0
[M+HCOO]- 1228.2143 356.8
[M+CH3COO]- 1242.2300 365.9
[M+Na-2H]- 1204.1908 346.2
[M]+ 1183.2156 379.9
[M]- 1183.2166 379.9
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.