CID 171118909

2-eicosyl-3-hydroxy-36,37-epoxy-38-methyl-octapentacontanoic acid

Structural Information

Molecular Formula
C79H156O4
SMILES
CCCCCCCCCCCCCCCCCCCCC(C)C1C(O1)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCC)C(=O)O)O
InChI
InChI=1S/C79H156O4/c1-4-6-8-10-12-14-16-18-20-22-38-42-46-50-54-58-62-66-70-74(3)78-77(83-78)73-69-65-61-57-53-49-45-41-37-35-33-31-29-27-25-24-26-28-30-32-34-36-40-44-48-52-56-60-64-68-72-76(80)75(79(81)82)71-67-63-59-55-51-47-43-39-23-21-19-17-15-13-11-9-7-5-2/h74-78,80H,4-73H2,1-3H3,(H,81,82)
InChIKey
HPCQMKQAQAFVPU-UHFFFAOYSA-N
Compound name
35-(3-docosan-2-yloxiran-2-yl)-3-hydroxy-2-icosylpentatriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1169.2003 Da
Monoisotopic Mass

37.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1170.2076 380.1
[M+Na]+ 1192.1895 380.3
[M-H]- 1168.1930 352.4
[M+NH4]+ 1187.2341 381.9
[M+K]+ 1208.1635 398.2
[M+H-H2O]+ 1152.1976 378.8
[M+HCOO]- 1214.1985 369.5
[M+CH3COO]- 1228.2142 359.5
[M+Na-2H]- 1190.1750 351.1
[M]+ 1169.1998 389.2
[M]- 1169.2008 389.2
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.