CID 171118900

2-eicosyl-3-hydroxy-28,29-epoxy-30-methyl-hexatetracontanoic acid

Structural Information

Molecular Formula
C67H132O4
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCC1C(O1)C(C)CCCCCCCCCCCCCCCC)O)C(=O)O
InChI
InChI=1S/C67H132O4/c1-4-6-8-10-12-14-16-18-20-21-28-31-35-39-43-47-51-55-59-63(67(69)70)64(68)60-56-52-48-44-40-36-32-29-26-24-22-23-25-27-30-33-37-41-45-49-53-57-61-65-66(71-65)62(3)58-54-50-46-42-38-34-19-17-15-13-11-9-7-5-2/h62-66,68H,4-61H2,1-3H3,(H,69,70)
InChIKey
OTYDYPKEWJATIT-UHFFFAOYSA-N
Compound name
3-hydroxy-2-icosyl-27-(3-octadecan-2-yloxiran-2-yl)heptacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1001.0126 Da
Monoisotopic Mass

31.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1002.0199 348.7
[M+Na]+ 1024.0018 350.7
[M-H]- 1000.0053 324.9
[M+NH4]+ 1019.0464 350.2
[M+K]+ 1039.9758 364.1
[M+H-H2O]+ 984.00986 348.2
[M+HCOO]- 1046.0108 341.8
[M+CH3COO]- 1060.0265 334.7
[M+Na-2H]- 1021.9873 323.3
[M]+ 1001.0121 355.8
[M]- 1001.0131 355.8
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.