CID 3075140

172421-42-0

Structural Information

Molecular Formula
C27H39N3OP
SMILES
CC[N+]1=CC=C(C=C1)CCP(=O)(CCC2=CC=[N+](C=C2)CC)CCC3=CC=[N+](C=C3)CC
InChI
InChI=1S/C27H39N3OP/c1-4-28-16-7-25(8-17-28)13-22-32(31,23-14-26-9-18-29(5-2)19-10-26)24-15-27-11-20-30(6-3)21-12-27/h7-12,16-21H,4-6,13-15,22-24H2,1-3H3/q+3
InChIKey
OPNBPPLKGHUISF-UHFFFAOYSA-N
Compound name
4-[2-[bis[2-(1-ethylpyridin-1-ium-4-yl)ethyl]phosphoryl]ethyl]-1-ethylpyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.28308 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.29036 212.1
[M+Na]+ 475.27230 232.2
[M+NH4]+ 470.31690 220.7
[M+K]+ 491.24624 224.1
[M-H]- 451.27580 221.4
[M+Na-2H]- 473.25775 223.4
[M]+ 452.28253 218.8
[M]- 452.28363 218.8
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.