CID 54345680

12-methyl-tridecyl 16-methyl-heptadecanoate

Structural Information

Molecular Formula
C32H64O2
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC(C)C
InChI
InChI=1S/C32H64O2/c1-30(2)26-22-18-14-10-7-5-6-8-12-16-20-24-28-32(33)34-29-25-21-17-13-9-11-15-19-23-27-31(3)4/h30-31H,5-29H2,1-4H3
InChIKey
UCDQXYVIKLHVRM-UHFFFAOYSA-N
Compound name
12-methyltridecyl 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

480.49063 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.49791 238.8
[M+Na]+ 503.47985 246.0
[M-H]- 479.48335 223.8
[M+NH4]+ 498.52445 240.5
[M+K]+ 519.45379 246.6
[M+H-H2O]+ 463.48789 233.5
[M+HCOO]- 525.48883 242.8
[M+CH3COO]- 539.50448 248.7
[M+Na-2H]- 501.46530 232.0
[M]+ 480.49008 240.1
[M]- 480.49118 240.1
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