CID 72097

Pendecamaine

Structural Information

Molecular Formula
C23H47N2O3
SMILES
CCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O
InChI
InChI=1S/C23H46N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22(26)24-19-17-20-25(2,3)21-23(27)28/h4-21H2,1-3H3,(H-,24,26,27,28)/p+1
InChIKey
OTKWLUKIHNEGIG-UHFFFAOYSA-O
Compound name
carboxymethyl-[3-(hexadecanoylamino)propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1556
Patents

399.35867 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.36595 207.7
[M+Na]+ 422.34789 235.1
[M-H]- 398.35139 221.7
[M+NH4]+ 417.39249 226.7
[M+K]+ 438.32183 197.9
[M+H-H2O]+ 382.35593 202.7
[M+HCOO]- 444.35687 237.0
[M+CH3COO]- 458.37252 226.1
[M+Na-2H]- 420.33334 207.5
[M]+ 399.35812 223.4
[M]- 399.35922 223.4
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