CID 16129882

119654-64-7

Structural Information

Molecular Formula
C60H38N4
SMILES
C1=CC=C(C=C1)C2=C3C4=CC=CC=C4C(=C(C5=NC(=C(C6=C7C=CC=CC7=C(N6)C(=C8C9=CC=CC=C9C2=N8)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C15)C1=CC=CC=C1)N3
InChI
InChI=1S/C60H38N4/c1-5-21-37(22-6-1)49-53-41-29-13-15-31-43(41)55(61-53)50(38-23-7-2-8-24-38)57-45-33-17-19-35-47(45)59(63-57)52(40-27-11-4-12-28-40)60-48-36-20-18-34-46(48)58(64-60)51(39-25-9-3-10-26-39)56-44-32-16-14-30-42(44)54(49)62-56/h1-36,61,64H
InChIKey
FTLBCTMWXUZNRJ-UHFFFAOYSA-N
Compound name
2,11,20,29-tetraphenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

433
Patents

814.30963 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.31691 216.4
[M+Na]+ 837.29885 219.3
[M-H]- 813.30235 229.7
[M+NH4]+ 832.34345 214.3
[M+K]+ 853.27279 212.3
[M+H-H2O]+ 797.30689 206.0
[M+HCOO]- 859.30783 223.3
[M+CH3COO]- 873.32348 218.7
[M+Na-2H]- 835.28430 211.7
[M]+ 814.30908 217.6
[M]- 814.31018 217.6
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