CID 171118920

2-eicosyl-3-hydroxy-57-methoxy-octapentacontanoic acid

Structural Information

Molecular Formula
C80H160O4
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)OC)O)C(=O)O
InChI
InChI=1S/C80H160O4/c1-4-5-6-7-8-9-10-11-12-13-51-54-57-60-63-66-69-72-75-78(80(82)83)79(81)76-73-70-67-64-61-58-55-52-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-53-56-59-62-65-68-71-74-77(2)84-3/h77-79,81H,4-76H2,1-3H3,(H,82,83)
InChIKey
CPWIMGWJUQRXQG-UHFFFAOYSA-N
Compound name
3-hydroxy-2-icosyl-58-methoxynonapentacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1185.2317 Da
Monoisotopic Mass

38.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1186.2390 381.3
[M+Na]+ 1208.2209 378.4
[M-H]- 1184.2244 351.0
[M+NH4]+ 1203.2655 381.9
[M+K]+ 1224.1949 398.9
[M+H-H2O]+ 1168.2290 377.1
[M+HCOO]- 1230.2299 363.2
[M+CH3COO]- 1244.2456 365.8
[M+Na-2H]- 1206.2064 349.7
[M]+ 1185.2312 384.3
[M]- 1185.2322 384.3
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.