CID 160206

Isotridecyl stearate

Structural Information

Molecular Formula
C31H62O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCC(C)C
InChI
InChI=1S/C31H62O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31(32)33-29-26-23-20-17-16-18-21-24-27-30(2)3/h30H,4-29H2,1-3H3
InChIKey
SRBSSROHORQGBO-UHFFFAOYSA-N
Compound name
11-methyldodecyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1722
Patents

466.47498 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.48226 232.9
[M+Na]+ 489.46420 238.4
[M+NH4]+ 484.50880 236.5
[M+K]+ 505.43814 236.4
[M-H]- 465.46770 220.4
[M+Na-2H]- 487.44965 229.8
[M]+ 466.47443 232.5
[M]- 466.47553 232.5
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