CID 452639

Cp-77

Structural Information

Molecular Formula
C27H51NO6P
SMILES
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+]1=CC=CC=C1)OC
InChI
InChI=1S/C27H50NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-32-25-27(31-2)26-34-35(29,30)33-24-22-28-20-17-16-18-21-28/h16-18,20-21,27H,3-15,19,22-26H2,1-2H3/p+1
InChIKey
NWFWBCVUKNAPLQ-UHFFFAOYSA-O
Compound name
(3-hexadecoxy-2-methoxypropyl) 2-pyridin-1-ium-1-ylethyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

516.3454 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.35268 216.0
[M+Na]+ 539.33462 221.2
[M-H]- 515.33812 205.8
[M+NH4]+ 534.37922 217.8
[M+K]+ 555.30856 212.5
[M+H-H2O]+ 499.34266 230.7
[M+HCOO]- 561.34360 235.7
[M+CH3COO]- 575.35925 236.9
[M+Na-2H]- 537.32007 238.8
[M]+ 516.34485 214.1
[M]- 516.34595 214.1
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.