CID 171118955

2-tetracosyl-3-hydroxy-40-oxo-41-methyl-nonapentacontanoic acid

Structural Information

Molecular Formula
C84H166O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C84H166O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-39-42-45-49-53-57-61-65-69-73-77-81(84(87)88)83(86)79-75-71-67-63-59-55-51-47-44-41-38-36-34-32-30-28-26-25-27-29-31-33-35-37-40-43-46-50-54-58-62-66-70-74-78-82(85)80(3)76-72-68-64-60-56-52-48-21-19-17-15-13-11-9-7-5-2/h80-81,83,86H,4-79H2,1-3H3,(H,87,88)
InChIKey
XDVSKCMCLGNEHW-UHFFFAOYSA-N
Compound name
3-hydroxy-41-methyl-40-oxo-2-tetracosylnonapentacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1239.2786 Da
Monoisotopic Mass

40.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1240.2859 385.6
[M+Na]+ 1262.2678 383.4
[M-H]- 1238.2713 356.4
[M+NH4]+ 1257.3124 388.3
[M+K]+ 1278.2418 405.5
[M+H-H2O]+ 1222.2759 382.0
[M+HCOO]- 1284.2768 364.9
[M+CH3COO]- 1298.2925 373.8
[M+Na-2H]- 1260.2533 354.4
[M]+ 1239.2781 390.0
[M]- 1239.2791 390.0
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.