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
3
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 313.7
[M+Na]+ 841.79832 316.7
[M-H]- 817.80182 292.5
[M+NH4]+ 836.84292 317.0
[M+K]+ 857.77226 325.7
[M+H-H2O]+ 801.80636 313.0
[M+HCOO]- 863.80730 310.5
[M+CH3COO]- 877.82295 309.5
[M+Na-2H]- 839.78377 291.2
[M]+ 818.80855 314.6
[M]- 818.80965 314.6
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