CID 171118958

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

Structural Information

Molecular Formula
C84H168O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)OC)O)C(=O)O
InChI
InChI=1S/C84H168O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-49-52-55-58-61-64-67-70-73-76-79-82(84(86)87)83(85)80-77-74-71-68-65-62-59-56-53-50-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-51-54-57-60-63-66-69-72-75-78-81(2)88-3/h81-83,85H,4-80H2,1-3H3,(H,86,87)
InChIKey
PQSDEGMIOCPBPZ-UHFFFAOYSA-N
Compound name
3-hydroxy-58-methoxy-2-tetracosylnonapentacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1241.2943 Da
Monoisotopic Mass

40.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1242.3016 390.5
[M+Na]+ 1264.2835 387.1
[M-H]- 1240.2870 359.0
[M+NH4]+ 1259.3281 391.3
[M+K]+ 1280.2575 409.1
[M+H-H2O]+ 1224.2916 386.1
[M+HCOO]- 1286.2925 371.3
[M+CH3COO]- 1300.3082 373.6
[M+Na-2H]- 1262.2690 357.9
[M]+ 1241.2938 394.5
[M]- 1241.2948 394.5
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.