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

6
Annotation Hits: 1749
References: 34361
Patents: 408.32428 Da
Monoisotopic Mass: 6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	409.331556	215.2
[M+Na]+	431.313498	219.9
[M-H]-	407.317004	207.4
[M+NH4]+	426.358103	215.5
[M+K]+	447.287438	213.9
[M+H-H2O]+	391.321540	200.3
[M+HCOO]-	453.322481	233.8
[M+CH3COO]-	467.338131	225.0
[M+Na-2H]-	429.298946	201.1
[M]+	408.32373142	213.0
[M]-	408.32482858	213.0

Literature stripe

literature stripe

Patent stripe

patents stripe