CID 171118953

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

Structural Information

Molecular Formula
C86H170O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C86H170O4/c1-4-6-8-10-12-14-16-18-20-22-24-25-40-43-47-51-55-59-63-67-71-75-79-83(86(89)90)85(88)81-77-73-69-65-61-57-53-49-45-42-39-37-35-33-31-29-27-26-28-30-32-34-36-38-41-44-48-52-56-60-64-68-72-76-80-84(87)82(3)78-74-70-66-62-58-54-50-46-23-21-19-17-15-13-11-9-7-5-2/h82-83,85,88H,4-81H2,1-3H3,(H,89,90)
InChIKey
OXQQFKCAINHNMF-UHFFFAOYSA-N
Compound name
3-hydroxy-41-methyl-40-oxo-2-tetracosylhenhexacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1267.3099 Da
Monoisotopic Mass

41.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1268.3172 390.0
[M+Na]+ 1290.2991 387.6
[M-H]- 1266.3026 360.2
[M+NH4]+ 1285.3437 392.9
[M+K]+ 1306.2731 410.4
[M+H-H2O]+ 1250.3072 386.4
[M+HCOO]- 1312.3081 368.8
[M+CH3COO]- 1326.3238 377.6
[M+Na-2H]- 1288.2846 358.4
[M]+ 1267.3094 395.0
[M]- 1267.3104 395.0
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.