CID 138454197

2-eicosyl-3-hydroxy-36-methoxy-37-methyl-tripentacontanoic acid

Structural Information

Molecular Formula
C75H150O4
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCC)OC)O)C(=O)O
InChI
InChI=1S/C75H150O4/c1-5-7-9-11-13-15-17-19-21-22-37-40-44-48-52-56-60-64-68-72(75(77)78)73(76)69-65-61-57-53-49-45-41-38-35-33-31-29-27-25-23-24-26-28-30-32-34-36-39-42-46-50-54-58-62-66-70-74(79-4)71(3)67-63-59-55-51-47-43-20-18-16-14-12-10-8-6-2/h71-74,76H,5-70H2,1-4H3,(H,77,78)
InChIKey
NAEXEWAUQGBNAH-UHFFFAOYSA-N
Compound name
3-hydroxy-2-icosyl-36-methoxy-37-methyltripentacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1115.1534 Da
Monoisotopic Mass

35.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1116.1607 367.9
[M+Na]+ 1138.1426 366.3
[M-H]- 1114.1461 340.9
[M+NH4]+ 1133.1872 370.0
[M+K]+ 1154.1166 385.3
[M+H-H2O]+ 1098.1507 364.6
[M+HCOO]- 1160.1516 348.9
[M+CH3COO]- 1174.1673 355.9
[M+Na-2H]- 1136.1281 338.4
[M]+ 1115.1529 370.2
[M]- 1115.1539 370.2
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.