CID 44147658

Octyldodecyl isostearate

Structural Information

Molecular Formula
C38H76O2
SMILES
CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C38H76O2/c1-5-7-9-11-13-21-25-29-33-37(32-28-24-12-10-8-6-2)35-40-38(39)34-30-26-22-19-17-15-14-16-18-20-23-27-31-36(3)4/h36-37H,5-35H2,1-4H3
InChIKey
QNJOVLAFLJQFBF-UHFFFAOYSA-N
Compound name
2-octyldodecyl 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2433
Patents

564.58453 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.59181 259.7
[M+Na]+ 587.57375 265.9
[M-H]- 563.57725 242.4
[M+NH4]+ 582.61835 261.3
[M+K]+ 603.54769 268.9
[M+H-H2O]+ 547.58179 260.2
[M+HCOO]- 609.58273 261.5
[M+CH3COO]- 623.59838 265.5
[M+Na-2H]- 585.55920 243.8
[M]+ 564.58398 260.5
[M]- 564.58508 260.5
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