CID 171118911

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

Structural Information

Molecular Formula
C78H154O4
SMILES
CCCCCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCC)C(=O)O)O
InChI
InChI=1S/C78H154O4/c1-4-6-8-10-12-14-16-18-20-22-38-42-46-50-54-58-62-66-70-74(3)76(79)72-68-64-60-56-52-48-44-40-36-34-32-30-28-26-24-25-27-29-31-33-35-37-41-45-49-53-57-61-65-69-73-77(80)75(78(81)82)71-67-63-59-55-51-47-43-39-23-21-19-17-15-13-11-9-7-5-2/h74-75,77,80H,4-73H2,1-3H3,(H,81,82)
InChIKey
BIRMKPDGSNYIHU-UHFFFAOYSA-N
Compound name
3-hydroxy-2-icosyl-37-methyl-36-oxoheptapentacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1155.1847 Da
Monoisotopic Mass

36.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1156.1920 371.7
[M+Na]+ 1178.1739 370.3
[M-H]- 1154.1774 344.4
[M+NH4]+ 1173.2185 374.2
[M+K]+ 1194.1479 390.1
[M+H-H2O]+ 1138.1820 368.4
[M+HCOO]- 1200.1829 352.6
[M+CH3COO]- 1214.1986 361.9
[M+Na-2H]- 1176.1594 342.0
[M]+ 1155.1842 374.7
[M]- 1155.1852 374.7
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.