CID 452625

Chembl28589

Structural Information

Molecular Formula
C28H53NO6P
SMILES
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+]1=CC=CC=C1)OCC
InChI
InChI=1S/C28H52NO6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-24-32-26-28(33-4-2)27-35-36(30,31)34-25-23-29-21-18-17-19-22-29/h17-19,21-22,28H,3-16,20,23-27H2,1-2H3/p+1
InChIKey
FKZOZUJSNCSNBZ-UHFFFAOYSA-O
Compound name
(2-ethoxy-3-hexadecoxypropyl) 2-pyridin-1-ium-1-ylethyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

530.361 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.36828 219.6
[M+Na]+ 553.35022 224.6
[M-H]- 529.35372 209.1
[M+NH4]+ 548.39482 221.4
[M+K]+ 569.32416 216.3
[M+H-H2O]+ 513.35826 209.2
[M+HCOO]- 575.35920 239.0
[M+CH3COO]- 589.37485 239.7
[M+Na-2H]- 551.33567 204.7
[M]+ 530.36045 217.7
[M]- 530.36155 217.7
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.