CID 9957863

150616-94-7

Structural Information

Molecular Formula
C27H54O8
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COCC(COCC(CO)O)O)O
InChI
InChI=1S/C27H54O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(32)35-23-26(31)22-34-21-25(30)20-33-19-24(29)18-28/h24-26,28-31H,2-23H2,1H3
InChIKey
JHSNLCCMZMGXLK-UHFFFAOYSA-N
Compound name
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1150
Patents

506.38187 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.38915 236.2
[M+Na]+ 529.37109 236.3
[M+NH4]+ 524.41569 237.6
[M+K]+ 545.34503 235.3
[M-H]- 505.37459 227.1
[M+Na-2H]- 527.35654 237.6
[M]+ 506.38132 233.4
[M]- 506.38242 233.4
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