CID 473084

61739-55-7

Structural Information

Molecular Formula
C70H60Cl8P4
SMILES
C1C[P+](CC2=C(C(=C(C[P+](CCC[P+](CC3=C(C(=C(C[P+](C1)(C4=CC=CC=C4)C5=CC=CC=C5)C(=C3Cl)Cl)Cl)Cl)(C6=CC=CC=C6)C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9)C(=C2Cl)Cl)Cl)Cl)(C1=CC=CC=C1)C1=CC=CC=C1
InChI
InChI=1S/C70H60Cl8P4/c71-63-59-47-79(51-27-9-1-10-28-51,52-29-11-2-12-30-52)43-25-44-80(53-31-13-3-14-32-53,54-33-15-4-16-34-54)48-61-67(75)69(77)62(70(78)68(61)76)50-82(57-39-21-7-22-40-57,58-41-23-8-24-42-58)46-26-45-81(55-35-17-5-18-36-55,56-37-19-6-20-38-56)49-60(65(63)73)66(74)64(59)72/h1-24,27-42H,25-26,43-50H2/q+4
InChIKey
NRPCUBVXKCHONR-UHFFFAOYSA-N
Compound name
10,11,21,22,23,24,25,26-octachloro-3,3,7,7,14,14,18,18-octakis-phenyl-3,7,14,18-tetraphosphoniatricyclo[18.2.2.29,12]hexacosa-1(22),9(26),10,12(25),20,23-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1304.1154 Da
Monoisotopic Mass

19.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1305.1227 195.0
[M+Na]+ 1327.1046 184.2
[M-H]- 1303.1081 184.6
[M+NH4]+ 1322.1492 186.6
[M+K]+ 1343.0786 185.1
[M+H-H2O]+ 1287.1127 180.6
[M+HCOO]- 1349.1136 178.3
[M+CH3COO]- 1363.1293 185.6
[M+Na-2H]- 1325.0901 188.8
[M]+ 1304.1149 186.6
[M]- 1304.1159 186.6
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.