CID 138454202

2-eicosyl-3-hydroxy-40-methoxy-41-methyl-henhexacontanoic acid

Structural Information

Molecular Formula
C83H166O4
SMILES
CCCCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCC)C(=O)O)O)OC
InChI
InChI=1S/C83H166O4/c1-5-7-9-11-13-15-17-19-21-23-43-47-51-55-59-63-67-71-75-79(3)82(87-4)78-74-70-66-62-58-54-50-46-42-40-38-36-34-32-30-28-26-25-27-29-31-33-35-37-39-41-45-49-53-57-61-65-69-73-77-81(84)80(83(85)86)76-72-68-64-60-56-52-48-44-24-22-20-18-16-14-12-10-8-6-2/h79-82,84H,5-78H2,1-4H3,(H,85,86)
InChIKey
VPJWYBRKWWJDNN-UHFFFAOYSA-N
Compound name
3-hydroxy-2-icosyl-40-methoxy-41-methylhenhexacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1227.2786 Da
Monoisotopic Mass

39.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1228.2859 386.8
[M+Na]+ 1250.2678 384.2
[M-H]- 1226.2713 357.3
[M+NH4]+ 1245.3124 389.3
[M+K]+ 1266.2418 406.3
[M+H-H2O]+ 1210.2759 383.2
[M+HCOO]- 1272.2768 365.6
[M+CH3COO]- 1286.2925 372.0
[M+Na-2H]- 1248.2533 355.3
[M]+ 1227.2781 391.0
[M]- 1227.2791 391.0
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.