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 227.5
[M+Na]+ 475.27230 230.4
[M-H]- 451.27580 231.3
[M+NH4]+ 470.31690 231.1
[M+K]+ 491.24624 207.6
[M+H-H2O]+ 435.28034 219.8
[M+HCOO]- 497.28128 245.5
[M+CH3COO]- 511.29693 217.9
[M+Na-2H]- 473.25775 232.9
[M]+ 452.28253 227.2
[M]- 452.28363 227.2
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.