CID 9595246

26857-61-4

Structural Information

Molecular Formula
C48H24Cl2N8Sn
SMILES
C1=CC=C2C=C3C(=CC2=C1)C4=NC5=C6C=C7C=CC=CC7=CC6=C8N5[Sn](N9C(=NC3=N4)C1=CC2=CC=CC=C2C=C1C9=NC1=NC(=N8)C2=CC3=CC=CC=C3C=C21)(Cl)Cl
InChI
InChI=1S/C48H24N8.2ClH.Sn/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41;;;/h1-24H;2*1H;/q-2;;;+4/p-2
InChIKey
DQQMDUNOVOLBEK-UHFFFAOYSA-L
Compound name
54,54-dichloro-13,26,39,52,53,55,56,57-octaza-54-stannatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

151
Patents

902.0523 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.05958 270.1
[M+Na]+ 925.04152 293.2
[M+NH4]+ 920.08612 279.0
[M+K]+ 941.01546 281.9
[M-H]- 901.04502 276.8
[M+Na-2H]- 923.02697 270.0
[M]+ 902.05175 276.6
[M]- 902.05285 276.6
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