CID 56935906

12-methyl-tridecyl 10-methyl-hexadecanoate

Structural Information

Molecular Formula
C31H62O2
SMILES
CCCCCCC(C)CCCCCCCCC(=O)OCCCCCCCCCCCC(C)C
InChI
InChI=1S/C31H62O2/c1-5-6-7-20-25-30(4)26-21-16-12-13-17-22-27-31(32)33-28-23-18-14-10-8-9-11-15-19-24-29(2)3/h29-30H,5-28H2,1-4H3
InChIKey
IFDBHJRNNUOACK-UHFFFAOYSA-N
Compound name
12-methyltridecyl 10-methylhexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.47498 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.48226 238.3
[M+Na]+ 489.46420 242.6
[M-H]- 465.46770 220.6
[M+NH4]+ 484.50880 237.0
[M+K]+ 505.43814 229.8
[M+H-H2O]+ 449.47224 229.3
[M+HCOO]- 511.47318 239.7
[M+CH3COO]- 525.48883 245.9
[M+Na-2H]- 487.44965 228.2
[M]+ 466.47443 236.7
[M]- 466.47553 236.7
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

No patent data available for this compound.