CID 3075138

4,4',4''-(phosphinylidynetri-2,1-ethanediyl)tris(1-methylpyridinium) triiodide

Structural Information

Molecular Formula
C24H33N3OP
SMILES
C[N+]1=CC=C(C=C1)CCP(=O)(CCC2=CC=[N+](C=C2)C)CCC3=CC=[N+](C=C3)C
InChI
InChI=1S/C24H33N3OP/c1-25-13-4-22(5-14-25)10-19-29(28,20-11-23-6-15-26(2)16-7-23)21-12-24-8-17-27(3)18-9-24/h4-9,13-18H,10-12,19-21H2,1-3H3/q+3
InChIKey
GYHPSQXZLOQMTD-UHFFFAOYSA-N
Compound name
4-[2-[bis[2-(1-methylpyridin-1-ium-4-yl)ethyl]phosphoryl]ethyl]-1-methylpyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.2361 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.24338 213.7
[M+Na]+ 433.22532 217.9
[M-H]- 409.22882 218.1
[M+NH4]+ 428.26992 219.0
[M+K]+ 449.19926 195.7
[M+H-H2O]+ 393.23336 206.7
[M+HCOO]- 455.23430 232.8
[M+CH3COO]- 469.24995 209.5
[M+Na-2H]- 431.21077 220.6
[M]+ 410.23555 212.5
[M]- 410.23665 212.5
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.