CID 138454199

2-eicosyl-3-hydroxy-36-methoxy-37-methyl-heptapentacontanoic acid

Structural Information

Molecular Formula
C79H158O4
SMILES
CCCCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCC)C(=O)O)O)OC
InChI
InChI=1S/C79H158O4/c1-5-7-9-11-13-15-17-19-21-23-39-43-47-51-55-59-63-67-71-75(3)78(83-4)74-70-66-62-58-54-50-46-42-38-36-34-32-30-28-26-25-27-29-31-33-35-37-41-45-49-53-57-61-65-69-73-77(80)76(79(81)82)72-68-64-60-56-52-48-44-40-24-22-20-18-16-14-12-10-8-6-2/h75-78,80H,5-74H2,1-4H3,(H,81,82)
InChIKey
QCEQELHEBFAYRA-UHFFFAOYSA-N
Compound name
3-hydroxy-2-icosyl-36-methoxy-37-methylheptapentacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1171.2161 Da
Monoisotopic Mass

37.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1172.2234 377.5
[M+Na]+ 1194.2053 375.4
[M-H]- 1170.2088 349.3
[M+NH4]+ 1189.2499 379.8
[M+K]+ 1210.1793 396.0
[M+H-H2O]+ 1154.2134 374.1
[M+HCOO]- 1216.2143 357.4
[M+CH3COO]- 1230.2300 364.1
[M+Na-2H]- 1192.1908 347.0
[M]+ 1171.2156 380.8
[M]- 1171.2166 380.8
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.