CID 171118957

2-tetracosyl-3-hydroxy-51-methoxy-dopentacontanoic acid

Structural Information

Molecular Formula
C78H156O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)OC)O)C(=O)O
InChI
InChI=1S/C78H156O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-43-46-49-52-55-58-61-64-67-70-73-76(78(80)81)77(79)74-71-68-65-62-59-56-53-50-47-44-41-39-37-35-33-31-29-27-25-23-21-19-17-16-18-20-22-24-26-28-30-32-34-36-38-40-42-45-48-51-54-57-60-63-66-69-72-75(2)82-3/h75-77,79H,4-74H2,1-3H3,(H,80,81)
InChIKey
BFGHNGISFGPNJI-UHFFFAOYSA-N
Compound name
3-hydroxy-52-methoxy-2-tetracosyltripentacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1157.2003 Da
Monoisotopic Mass

37.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1158.2076 376.5
[M+Na]+ 1180.1895 374.0
[M-H]- 1156.1930 346.9
[M+NH4]+ 1175.2341 377.1
[M+K]+ 1196.1635 393.6
[M+H-H2O]+ 1140.1976 372.4
[M+HCOO]- 1202.1985 359.0
[M+CH3COO]- 1216.2142 361.7
[M+Na-2H]- 1178.1750 345.4
[M]+ 1157.1998 379.1
[M]- 1157.2008 379.1
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.