CID 171118885

2-docosyl-3-hydroxy-46-methoxy-heptatetracontanoic acid

Structural Information

Molecular Formula
C70H140O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)OC)O)C(=O)O
InChI
InChI=1S/C70H140O4/c1-4-5-6-7-8-9-10-11-12-13-14-38-41-44-47-50-53-56-59-62-65-68(70(72)73)69(71)66-63-60-57-54-51-48-45-42-39-36-34-32-30-28-26-24-22-20-18-16-15-17-19-21-23-25-27-29-31-33-35-37-40-43-46-49-52-55-58-61-64-67(2)74-3/h67-69,71H,4-66H2,1-3H3,(H,72,73)
InChIKey
JBTOQTAFBBAQBX-UHFFFAOYSA-N
Compound name
2-docosyl-3-hydroxy-46-methoxyheptatetracontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1045.0752 Da
Monoisotopic Mass

33.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1046.0825 356.5
[M+Na]+ 1068.0644 355.1
[M-H]- 1044.0679 329.6
[M+NH4]+ 1063.1090 356.8
[M+K]+ 1084.0384 371.6
[M+H-H2O]+ 1028.0725 352.9
[M+HCOO]- 1090.0734 341.4
[M+CH3COO]- 1104.0891 344.7
[M+Na-2H]- 1066.0499 327.6
[M]+ 1045.0747 357.5
[M]- 1045.0757 357.5
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.