CID 171118949

2-tetracosyl-3-hydroxy-36-oxo-37-methyl-heptapentacontanoic acid

Structural Information

Molecular Formula
C82H162O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C82H162O4/c1-4-6-8-10-12-14-16-18-20-22-24-25-36-39-43-47-51-55-59-63-67-71-75-79(82(85)86)81(84)77-73-69-65-61-57-53-49-45-41-38-35-33-31-29-27-26-28-30-32-34-37-40-44-48-52-56-60-64-68-72-76-80(83)78(3)74-70-66-62-58-54-50-46-42-23-21-19-17-15-13-11-9-7-5-2/h78-79,81,84H,4-77H2,1-3H3,(H,85,86)
InChIKey
AKXDTEZQZMKVOE-UHFFFAOYSA-N
Compound name
3-hydroxy-37-methyl-36-oxo-2-tetracosylheptapentacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1211.2473 Da
Monoisotopic Mass

39.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1212.2546 381.1
[M+Na]+ 1234.2365 379.1
[M-H]- 1210.2400 352.5
[M+NH4]+ 1229.2811 383.7
[M+K]+ 1250.2105 400.5
[M+H-H2O]+ 1194.2446 377.6
[M+HCOO]- 1256.2455 360.9
[M+CH3COO]- 1270.2612 369.9
[M+Na-2H]- 1232.2220 350.4
[M]+ 1211.2468 385.0
[M]- 1211.2478 385.0
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.