CID 171118873

2-docosyl-3-hydroxy-32,33-epoxy-34-methyl-tetrapentacontanoic acid

Structural Information

Molecular Formula
C77H152O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC1C(O1)C(C)CCCCCCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C77H152O4/c1-4-6-8-10-12-14-16-18-20-22-24-33-37-41-45-49-53-57-61-65-69-73(77(79)80)74(78)70-66-62-58-54-50-46-42-38-34-31-29-27-25-26-28-30-32-35-39-43-47-51-55-59-63-67-71-75-76(81-75)72(3)68-64-60-56-52-48-44-40-36-23-21-19-17-15-13-11-9-7-5-2/h72-76,78H,4-71H2,1-3H3,(H,79,80)
InChIKey
NGFFEBKDQYDNKU-UHFFFAOYSA-N
Compound name
31-(3-docosan-2-yloxiran-2-yl)-2-docosyl-3-hydroxyhentriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1141.1691 Da
Monoisotopic Mass

36.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1142.1764 375.1
[M+Na]+ 1164.1583 375.5
[M-H]- 1140.1618 348.1
[M+NH4]+ 1159.2029 376.8
[M+K]+ 1180.1323 392.7
[M+H-H2O]+ 1124.1664 373.9
[M+HCOO]- 1186.1673 365.1
[M+CH3COO]- 1200.1830 355.5
[M+Na-2H]- 1162.1438 346.7
[M]+ 1141.1686 383.8
[M]- 1141.1696 383.8
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.