CID 171118912

2-eicosyl-3-hydroxy-36-oxo-37-methyl-pentapentacontanoic acid

Structural Information

Molecular Formula
C76H150O4
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C76H150O4/c1-4-6-8-10-12-14-16-18-20-22-37-41-45-49-53-57-61-65-69-73(76(79)80)75(78)71-67-63-59-55-51-47-43-39-36-34-32-30-28-26-24-23-25-27-29-31-33-35-38-42-46-50-54-58-62-66-70-74(77)72(3)68-64-60-56-52-48-44-40-21-19-17-15-13-11-9-7-5-2/h72-73,75,78H,4-71H2,1-3H3,(H,79,80)
InChIKey
HJEYHNCRBMDFJH-UHFFFAOYSA-N
Compound name
3-hydroxy-2-icosyl-37-methyl-36-oxopentapentacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1127.1534 Da
Monoisotopic Mass

35.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1128.1607 366.9
[M+Na]+ 1150.1426 365.7
[M-H]- 1126.1461 340.3
[M+NH4]+ 1145.1872 369.3
[M+K]+ 1166.1166 384.8
[M+H-H2O]+ 1110.1507 363.7
[M+HCOO]- 1172.1516 348.4
[M+CH3COO]- 1186.1673 357.7
[M+Na-2H]- 1148.1281 337.7
[M]+ 1127.1529 369.4
[M]- 1127.1539 369.4
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.