CID 171118887

2-docosyl-3-hydroxy-57-methoxy-octapentacontanoic acid

Structural Information

Molecular Formula
C82H164O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)OC)O)C(=O)O
InChI
InChI=1S/C82H164O4/c1-4-5-6-7-8-9-10-11-12-13-14-50-53-56-59-62-65-68-71-74-77-80(82(84)85)81(83)78-75-72-69-66-63-60-57-54-51-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-52-55-58-61-64-67-70-73-76-79(2)86-3/h79-81,83H,4-78H2,1-3H3,(H,84,85)
InChIKey
GYPOHWBECIPKSP-UHFFFAOYSA-N
Compound name
2-docosyl-3-hydroxy-58-methoxynonapentacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1213.263 Da
Monoisotopic Mass

39.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1214.2703 385.9
[M+Na]+ 1236.2522 382.8
[M-H]- 1212.2557 355.1
[M+NH4]+ 1231.2968 386.7
[M+K]+ 1252.2262 404.0
[M+H-H2O]+ 1196.2603 381.7
[M+HCOO]- 1258.2612 367.3
[M+CH3COO]- 1272.2769 369.7
[M+Na-2H]- 1234.2377 353.8
[M]+ 1213.2625 389.4
[M]- 1213.2635 389.4
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

No patent data available for this compound.