CID 89271

Einecs 243-516-3

Structural Information

Molecular Formula
C40H77NO4
SMILES
CCCCCCCCCCCCCCCCCC1=NC(CO1)(CO)COC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C40H77NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-41-40(35-42,36-44-38)37-45-39(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42H,3-37H2,1-2H3
InChIKey
DWWUGXOZBYVGJN-UHFFFAOYSA-N
Compound name
[2-heptadecyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

635.58527 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.59255 265.9
[M+Na]+ 658.57449 275.0
[M-H]- 634.57799 249.8
[M+NH4]+ 653.61909 266.7
[M+K]+ 674.54843 273.5
[M+H-H2O]+ 618.58253 264.8
[M+HCOO]- 680.58347 278.1
[M+CH3COO]- 694.59912 269.5
[M+Na-2H]- 656.55994 264.7
[M]+ 635.58472 267.4
[M]- 635.58582 267.4
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

patents stripe