CID 11297101

850253-53-1

Structural Information

Molecular Formula
C46H44O4P2
SMILES
CC1=CC(=CC(=C1)P(C2=C(C3=C(C=C2)OCO3)C4=C(C=CC5=C4OCO5)P(C6=CC(=CC(=C6)C)C)C7=CC(=CC(=C7)C)C)C8=CC(=CC(=C8)C)C)C
InChI
InChI=1S/C46H44O4P2/c1-27-13-28(2)18-35(17-27)51(36-19-29(3)14-30(4)20-36)41-11-9-39-45(49-25-47-39)43(41)44-42(12-10-40-46(44)50-26-48-40)52(37-21-31(5)15-32(6)22-37)38-23-33(7)16-34(8)24-38/h9-24H,25-26H2,1-8H3
InChIKey
XJJVPYMFHXMROQ-UHFFFAOYSA-N
Compound name
[4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

462
Patents

722.2715 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.27878 278.6
[M+Na]+ 745.26072 297.4
[M+NH4]+ 740.30532 285.5
[M+K]+ 761.23466 290.6
[M-H]- 721.26422 296.8
[M+Na-2H]- 743.24617 284.2
[M]+ 722.27095 287.1
[M]- 722.27205 287.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe