CID 20071241

Benzyl n-tetracosanoate

Structural Information

Molecular Formula
C31H54O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C31H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31(32)33-29-30-26-23-22-24-27-30/h22-24,26-27H,2-21,25,28-29H2,1H3
InChIKey
ZUUNXRXNMCSNJN-UHFFFAOYSA-N
Compound name
benzyl tetracosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

458.41238 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.41966 229.7
[M+Na]+ 481.40160 227.5
[M-H]- 457.40510 228.8
[M+NH4]+ 476.44620 238.0
[M+K]+ 497.37554 221.0
[M+H-H2O]+ 441.40964 219.3
[M+HCOO]- 503.41058 246.2
[M+CH3COO]- 517.42623 239.9
[M+Na-2H]- 479.38705 224.5
[M]+ 458.41183 238.9
[M]- 458.41293 238.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe