CID 3600

Sr-05000001456

Structural Information

Molecular Formula
C21H47NO4P
SMILES
CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3/p+1
InChIKey
PQLXHQMOHUQAKB-UHFFFAOYSA-O
Compound name
2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1744
References

34416
Patents

408.32428 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.33156 215.2
[M+Na]+ 431.31350 219.9
[M-H]- 407.31700 207.4
[M+NH4]+ 426.35810 215.5
[M+K]+ 447.28744 213.9
[M+H-H2O]+ 391.32154 200.3
[M+HCOO]- 453.32248 233.8
[M+CH3COO]- 467.33813 225.0
[M+Na-2H]- 429.29895 201.1
[M]+ 408.32373 213.0
[M]- 408.32483 213.0
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