CID 3075455

Tris(2-(4-(1-benzylpyridinio))ethyl)phosphinoxide trichloride

Structural Information

Molecular Formula
C42H45N3P
SMILES
C1=CC=C(C=C1)C[N+]2=CC=C(C=C2)CCP(CCC3=CC=[N+](C=C3)CC4=CC=CC=C4)CCC5=CC=[N+](C=C5)CC6=CC=CC=C6
InChI
InChI=1S/C42H45N3P/c1-4-10-40(11-5-1)34-43-25-16-37(17-26-43)22-31-46(32-23-38-18-27-44(28-19-38)35-41-12-6-2-7-13-41)33-24-39-20-29-45(30-21-39)36-42-14-8-3-9-15-42/h1-21,25-30H,22-24,31-36H2/q+3
InChIKey
BEJPHDKBFAFDGJ-UHFFFAOYSA-N
Compound name
tris[2-(1-benzylpyridin-1-ium-4-yl)ethyl]phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.3351 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.34238 279.1
[M+Na]+ 645.32432 275.5
[M-H]- 621.32782 287.5
[M+NH4]+ 640.36892 272.4
[M+K]+ 661.29826 249.5
[M+H-H2O]+ 605.33236 263.9
[M+HCOO]- 667.33330 292.5
[M+CH3COO]- 681.34895 246.8
[M+Na-2H]- 643.30977 277.9
[M]+ 622.33455 272.5
[M]- 622.33565 272.5
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.