CID 171118918

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

Structural Information

Molecular Formula
C68H136O4
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)OC)O)C(=O)O
InChI
InChI=1S/C68H136O4/c1-4-5-6-7-8-9-10-11-12-13-39-42-45-48-51-54-57-60-63-66(68(70)71)67(69)64-61-58-55-52-49-46-43-40-37-35-33-31-29-27-25-23-21-19-17-15-14-16-18-20-22-24-26-28-30-32-34-36-38-41-44-47-50-53-56-59-62-65(2)72-3/h65-67,69H,4-64H2,1-3H3,(H,70,71)
InChIKey
AYPMBRDUQVSGEF-UHFFFAOYSA-N
Compound name
3-hydroxy-2-icosyl-46-methoxyheptatetracontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1017.0439 Da
Monoisotopic Mass

32.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1018.0512 351.3
[M+Na]+ 1040.0331 350.1
[M-H]- 1016.0366 325.0
[M+NH4]+ 1035.0777 351.5
[M+K]+ 1056.0071 365.9
[M+H-H2O]+ 1000.0412 347.8
[M+HCOO]- 1062.0421 336.7
[M+CH3COO]- 1076.0578 340.3
[M+Na-2H]- 1038.0186 323.0
[M]+ 1017.0434 351.9
[M]- 1017.0444 351.9
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.