CID 3022335

2-hydroxytetracosyl 12-hydroxyoctadecanoate

Structural Information

Molecular Formula
C42H84O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(COC(=O)CCCCCCCCCCC(CCCCCC)O)O
InChI
InChI=1S/C42H84O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-33-37-41(44)39-46-42(45)38-34-30-27-24-23-25-28-32-36-40(43)35-31-8-6-4-2/h40-41,43-44H,3-39H2,1-2H3
InChIKey
AZHGNMQXHATDEK-UHFFFAOYSA-N
Compound name
2-hydroxytetracosyl 12-hydroxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.63696 Da
Monoisotopic Mass

17.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.64424 275.8
[M+Na]+ 675.62618 278.2
[M-H]- 651.62968 257.5
[M+NH4]+ 670.67078 274.2
[M+K]+ 691.60012 282.8
[M+H-H2O]+ 635.63422 273.8
[M+HCOO]- 697.63516 272.6
[M+CH3COO]- 711.65081 274.7
[M+Na-2H]- 673.61163 255.9
[M]+ 652.63641 273.9
[M]- 652.63751 273.9
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.