CID 21119043

Octadecanoic acid, 12-[(1-oxooctadecyl)oxy]-, 2-octyldecyl ester

Structural Information

Molecular Formula
C54H106O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCC
InChI
InChI=1S/C54H106O4/c1-5-9-13-17-20-21-22-23-24-25-26-27-32-37-43-49-54(56)58-52(46-40-16-12-8-4)47-41-35-30-28-29-31-36-42-48-53(55)57-50-51(44-38-33-18-14-10-6-2)45-39-34-19-15-11-7-3/h51-52H,5-50H2,1-4H3
InChIKey
OJZAYYRZOXLCEY-UHFFFAOYSA-N
Compound name
2-octyldecyl 12-octadecanoyloxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

818.8091 Da
Monoisotopic Mass

24.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.81638 312.8
[M+Na]+ 841.79832 316.4
[M-H]- 817.80182 293.3
[M+NH4]+ 836.84292 317.8
[M+K]+ 857.77226 325.9
[M+H-H2O]+ 801.80636 312.8
[M+HCOO]- 863.80730 307.3
[M+CH3COO]- 877.82295 310.0
[M+Na-2H]- 839.78377 291.0
[M]+ 818.80855 314.0
[M]- 818.80965 314.0
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

No patent data available for this compound.