CID 171118608

Benzyl 26-methylheptacosanoate

Structural Information

Molecular Formula
C35H62O2
SMILES
CC(C)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C35H62O2/c1-33(2)28-24-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-27-31-35(36)37-32-34-29-25-23-26-30-34/h23,25-26,29-30,33H,3-22,24,27-28,31-32H2,1-2H3
InChIKey
NIPFNBDTGVZHAR-UHFFFAOYSA-N
Compound name
benzyl 26-methylheptacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.475 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.48228 247.9
[M+Na]+ 537.46422 243.8
[M-H]- 513.46772 246.2
[M+NH4]+ 532.50882 253.7
[M+K]+ 553.43816 236.8
[M+H-H2O]+ 497.47226 237.0
[M+HCOO]- 559.47320 262.1
[M+CH3COO]- 573.48885 252.1
[M+Na-2H]- 535.44967 239.4
[M]+ 514.47445 257.9
[M]- 514.47555 257.9
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.