CID 171118604

Benzyl 23-methylpentacosanoate

Structural Information

Molecular Formula
C33H58O2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C33H58O2/c1-3-31(2)26-22-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-25-29-33(34)35-30-32-27-23-21-24-28-32/h21,23-24,27-28,31H,3-20,22,25-26,29-30H2,1-2H3
InChIKey
VSEKVFRARVKAFN-UHFFFAOYSA-N
Compound name
benzyl 23-methylpentacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.4437 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.45098 239.3
[M+Na]+ 509.43292 236.1
[M-H]- 485.43642 238.1
[M+NH4]+ 504.47752 246.4
[M+K]+ 525.40686 229.6
[M+H-H2O]+ 469.44096 228.8
[M+HCOO]- 531.44190 254.2
[M+CH3COO]- 545.45755 246.4
[M+Na-2H]- 507.41837 231.9
[M]+ 486.44315 248.6
[M]- 486.44425 248.6
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.