CID 104202

52467-63-7

Structural Information

Molecular Formula
C49H102N
SMILES
CCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
InChI
InChI=1S/C49H102N/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50(4,48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h5-49H2,1-4H3/q+1
InChIKey
ZBZIRIODYXOQSJ-UHFFFAOYSA-N
Compound name
trihexadecyl(methyl)azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

8124
Patents

704.8012 Da
Monoisotopic Mass

23.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.80848 313.9
[M+Na]+ 727.79042 316.9
[M-H]- 703.79392 290.9
[M+NH4]+ 722.83502 310.3
[M+K]+ 743.76436 322.3
[M+H-H2O]+ 687.79846 304.3
[M+HCOO]- 749.79940 321.1
[M+CH3COO]- 763.81505 294.0
[M+Na-2H]- 725.77587 290.5
[M]+ 704.80065 312.5
[M]- 704.80175 312.5
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

patents stripe