CID 138454213

Lmfa01160072

Structural Information

Molecular Formula
C74H146O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C74H146O4/c1-4-6-8-10-12-14-16-18-20-22-23-32-35-39-43-47-51-55-59-63-67-71(74(77)78)73(76)69-65-61-57-53-49-45-41-37-34-31-29-27-25-24-26-28-30-33-36-40-44-48-52-56-60-64-68-72(75)70(3)66-62-58-54-50-46-42-38-21-19-17-15-13-11-9-7-5-2/h70-71,73,76H,4-69H2,1-3H3,(H,77,78)
InChIKey
GWUMTQWXSORZFI-UHFFFAOYSA-N
Compound name
2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1099.1221 Da
Monoisotopic Mass

34.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1100.1294 362.0
[M+Na]+ 1122.1113 361.1
[M-H]- 1098.1148 336.0
[M+NH4]+ 1117.1559 364.3
[M+K]+ 1138.0853 379.4
[M+H-H2O]+ 1082.1194 358.8
[M+HCOO]- 1144.1203 344.0
[M+CH3COO]- 1158.1360 353.5
[M+Na-2H]- 1120.0968 333.3
[M]+ 1099.1216 364.0
[M]- 1099.1226 364.0
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.