CID 6453052

Stearyl stearoyl stearate

Structural Information

Molecular Formula
C54H106O4
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C54H106O4/c1-4-7-10-13-15-17-19-21-23-25-27-29-33-37-41-46-51-57-53(55)49-44-39-35-32-31-34-38-43-48-52(47-42-12-9-6-3)58-54(56)50-45-40-36-30-28-26-24-22-20-18-16-14-11-8-5-2/h52H,4-51H2,1-3H3
InChIKey
QGWQWPPETFBXNT-UHFFFAOYSA-N
Compound name
octadecyl 12-octadecanoyloxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

218
Patents

818.8091 Da
Monoisotopic Mass

24.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.81638 315.9
[M+Na]+ 841.79832 314.9
[M+NH4]+ 836.84292 316.3
[M+K]+ 857.77226 317.9
[M-H]- 817.80182 294.5
[M+Na-2H]- 839.78377 309.0
[M]+ 818.80855 310.7
[M]- 818.80965 310.7
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