CID 171118886

2-docosyl-3-hydroxy-51-methoxy-dopentacontanoic acid

Structural Information

Molecular Formula
C76H152O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)OC)O)C(=O)O
InChI
InChI=1S/C76H152O4/c1-4-5-6-7-8-9-10-11-12-13-14-44-47-50-53-56-59-62-65-68-71-74(76(78)79)75(77)72-69-66-63-60-57-54-51-48-45-42-40-38-36-34-32-30-28-26-24-22-20-18-16-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-49-52-55-58-61-64-67-70-73(2)80-3/h73-75,77H,4-72H2,1-3H3,(H,78,79)
InChIKey
AEIRXHLOUCIWAN-UHFFFAOYSA-N
Compound name
2-docosyl-3-hydroxy-52-methoxytripentacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1129.1691 Da
Monoisotopic Mass

36.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1130.1764 371.7
[M+Na]+ 1152.1583 369.4
[M-H]- 1128.1618 342.7
[M+NH4]+ 1147.2029 372.2
[M+K]+ 1168.1323 388.3
[M+H-H2O]+ 1112.1664 367.7
[M+HCOO]- 1174.1673 354.7
[M+CH3COO]- 1188.1830 357.6
[M+Na-2H]- 1150.1438 341.1
[M]+ 1129.1686 373.8
[M]- 1129.1696 373.8
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.