CID 171118947

2-tetracosyl-3-hydroxy-36,37-epoxy-38-methyl-octapentacontanoic acid

Structural Information

Molecular Formula
C83H164O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1C(O1)C(C)CCCCCCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C83H164O4/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(83(85)86)80(84)76-72-68-64-60-56-52-48-44-40-37-34-32-30-28-26-27-29-31-33-35-38-41-45-49-53-57-61-65-69-73-77-81-82(87-81)78(3)74-70-66-62-58-54-50-46-42-23-21-19-17-15-13-11-9-7-5-2/h78-82,84H,4-77H2,1-3H3,(H,85,86)
InChIKey
LJYDISFYSMKJRO-UHFFFAOYSA-N
Compound name
35-(3-docosan-2-yloxiran-2-yl)-3-hydroxy-2-tetracosylpentatriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1225.263 Da
Monoisotopic Mass

39.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1226.2703 389.8
[M+Na]+ 1248.2522 389.4
[M-H]- 1224.2557 361.0
[M+NH4]+ 1243.2968 391.7
[M+K]+ 1264.2262 408.8
[M+H-H2O]+ 1208.2603 388.3
[M+HCOO]- 1270.2612 378.1
[M+CH3COO]- 1284.2769 367.1
[M+Na-2H]- 1246.2377 359.8
[M]+ 1225.2625 399.7
[M]- 1225.2635 399.7
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.