CID 171118872

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

Structural Information

Molecular Formula
C73H144O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC1C(O1)C(C)CCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C73H144O4/c1-4-6-8-10-12-14-16-18-20-21-22-31-34-37-41-45-49-53-57-61-65-69(73(75)76)70(74)66-62-58-54-50-46-42-38-35-32-29-27-25-23-24-26-28-30-33-36-39-43-47-51-55-59-63-67-71-72(77-71)68(3)64-60-56-52-48-44-40-19-17-15-13-11-9-7-5-2/h68-72,74H,4-67H2,1-3H3,(H,75,76)
InChIKey
OSCKPQNBXFSWKR-UHFFFAOYSA-N
Compound name
2-docosyl-3-hydroxy-31-(3-octadecan-2-yloxiran-2-yl)hentriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1085.1064 Da
Monoisotopic Mass

34.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1086.1137 364.8
[M+Na]+ 1108.0956 365.9
[M-H]- 1084.0991 339.1
[M+NH4]+ 1103.1402 366.4
[M+K]+ 1124.0696 381.6
[M+H-H2O]+ 1068.1037 363.9
[M+HCOO]- 1130.1046 356.0
[M+CH3COO]- 1144.1203 347.4
[M+Na-2H]- 1106.0811 337.5
[M]+ 1085.1059 372.8
[M]- 1085.1069 372.8
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.