CID 171118601

Benzyl 23-methyltetracosanoate

Structural Information

Molecular Formula
C32H56O2
SMILES
CC(C)CCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C32H56O2/c1-30(2)25-21-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-24-28-32(33)34-29-31-26-22-20-23-27-31/h20,22-23,26-27,30H,3-19,21,24-25,28-29H2,1-2H3
InChIKey
KBDQLOARGBJBOR-UHFFFAOYSA-N
Compound name
benzyl 23-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.42804 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.43532 235.0
[M+Na]+ 495.41726 232.2
[M-H]- 471.42076 234.0
[M+NH4]+ 490.46186 242.7
[M+K]+ 511.39120 225.9
[M+H-H2O]+ 455.42530 224.7
[M+HCOO]- 517.42624 250.2
[M+CH3COO]- 531.44189 243.5
[M+Na-2H]- 493.40271 228.1
[M]+ 472.42749 244.0
[M]- 472.42859 244.0
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.