CID 89405071

1242168-77-9

Structural Information

Molecular Formula
C51H35NO2P2
SMILES
C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC4=C3N(C(C=C4)C5=CC=CC6=CC=CC=C65)P7OC8=C(C9=CC=CC=C9C=C8)C1=C(O7)C=CC2=CC=CC=C21
InChI
InChI=1S/C51H35NO2P2/c1-3-20-39(21-4-1)55(40-22-5-2-6-23-40)48-28-14-19-38-29-32-45(44-27-13-18-35-15-7-10-24-41(35)44)52(51(38)48)56-53-46-33-30-36-16-8-11-25-42(36)49(46)50-43-26-12-9-17-37(43)31-34-47(50)54-56/h1-34,45H
InChIKey
XGSMFCXLINRSFF-UHFFFAOYSA-N
Compound name
[1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-2-naphthalen-1-yl-2H-quinolin-8-yl]-diphenylphosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

755.2143 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.22158 281.1
[M+Na]+ 778.20352 285.0
[M-H]- 754.20702 294.5
[M+NH4]+ 773.24812 276.7
[M+K]+ 794.17746 282.8
[M+H-H2O]+ 738.21156 260.5
[M+HCOO]- 800.21250 294.6
[M+CH3COO]- 814.22815 281.1
[M+Na-2H]- 776.18897 274.0
[M]+ 755.21375 275.4
[M]- 755.21485 275.4
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

patents stripe