CID 171118876

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

Structural Information

Molecular Formula
C81H160O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1C(O1)C(C)CCCCCCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C81H160O4/c1-4-6-8-10-12-14-16-18-20-22-24-37-41-45-49-53-57-61-65-69-73-77(81(83)84)78(82)74-70-66-62-58-54-50-46-42-38-35-33-31-29-27-25-26-28-30-32-34-36-39-43-47-51-55-59-63-67-71-75-79-80(85-79)76(3)72-68-64-60-56-52-48-44-40-23-21-19-17-15-13-11-9-7-5-2/h76-80,82H,4-75H2,1-3H3,(H,83,84)
InChIKey
VRNYJRXQSXUQEU-UHFFFAOYSA-N
Compound name
35-(3-docosan-2-yloxiran-2-yl)-2-docosyl-3-hydroxypentatriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1197.2317 Da
Monoisotopic Mass

38.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1198.2390 385.0
[M+Na]+ 1220.2209 384.9
[M-H]- 1196.2244 356.7
[M+NH4]+ 1215.2655 386.8
[M+K]+ 1236.1949 403.6
[M+H-H2O]+ 1180.2290 383.6
[M+HCOO]- 1242.2299 373.8
[M+CH3COO]- 1256.2456 363.3
[M+Na-2H]- 1218.2064 355.5
[M]+ 1197.2312 394.5
[M]- 1197.2322 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.