CID 9957863

Dermofeel ps

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
3
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 233.8
[M+Na]+ 529.37109 234.9
[M-H]- 505.37459 224.2
[M+NH4]+ 524.41569 232.3
[M+K]+ 545.34503 233.7
[M+H-H2O]+ 489.37913 232.1
[M+HCOO]- 551.38007 230.6
[M+CH3COO]- 565.39572 236.7
[M+Na-2H]- 527.35654 217.6
[M]+ 506.38132 230.3
[M]- 506.38242 230.3
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