CID 171118610

Benzyl 26-methyloctacosanoate

Structural Information

Molecular Formula
C36H64O2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C36H64O2/c1-3-34(2)29-25-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-28-32-36(37)38-33-35-30-26-24-27-31-35/h24,26-27,30-31,34H,3-23,25,28-29,32-33H2,1-2H3
InChIKey
VHLHETVUBSKGTD-UHFFFAOYSA-N
Compound name
benzyl 26-methyloctacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.49066 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.49794 252.1
[M+Na]+ 551.47988 247.6
[M-H]- 527.48338 250.2
[M+NH4]+ 546.52448 257.4
[M+K]+ 567.45382 240.3
[M+H-H2O]+ 511.48792 241.0
[M+HCOO]- 573.48886 265.9
[M+CH3COO]- 587.50451 254.9
[M+Na-2H]- 549.46533 243.1
[M]+ 528.49011 262.5
[M]- 528.49121 262.5
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

No patent data available for this compound.