CID 12034627

442905-31-9

Structural Information

Molecular Formula
C46H50N2O6P2
SMILES
CC1=CC(=CC(=C1)P(=O)(C2=CC(=CC(=C2)C)C)C3=CC(=NC(=C3C4=C(N=C(C=C4P(=O)(C5=CC(=CC(=C5)C)C)C6=CC(=CC(=C6)C)C)OC)OC)OC)OC)C
InChI
InChI=1S/C46H50N2O6P2/c1-27-13-28(2)18-35(17-27)55(49,36-19-29(3)14-30(4)20-36)39-25-41(51-9)47-45(53-11)43(39)44-40(26-42(52-10)48-46(44)54-12)56(50,37-21-31(5)15-32(6)22-37)38-23-33(7)16-34(8)24-38/h13-26H,1-12H3
InChIKey
URTBAJVAXRSNTQ-UHFFFAOYSA-N
Compound name
4-bis(3,5-dimethylphenyl)phosphoryl-3-[4-bis(3,5-dimethylphenyl)phosphoryl-2,6-dimethoxypyridin-3-yl]-2,6-dimethoxypyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.3144 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.32168 300.4
[M+Na]+ 811.30362 303.7
[M-H]- 787.30712 313.3
[M+NH4]+ 806.34822 291.9
[M+K]+ 827.27756 301.4
[M+H-H2O]+ 771.31166 276.4
[M+HCOO]- 833.31260 319.3
[M+CH3COO]- 847.32825 303.6
[M+Na-2H]- 809.28907 287.0
[M]+ 788.31385 307.8
[M]- 788.31495 307.8
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.