CID 16180974

Dtxsid20885336

Structural Information

Molecular Formula
C56H34N8
SMILES
C1=CC=C(C=C1)C2=CC3=C(C=C2)C4=NC5=NC(=NC6=C7C=C(C=CC7=C(N6)N=C8C9=C(C=CC(=C9)C1=CC=CC=C1)C(=N8)N=C3N4)C1=CC=CC=C1)C1=C5C=C(C=C1)C1=CC=CC=C1
InChI
InChI=1S/C56H34N8/c1-5-13-33(14-6-1)37-21-25-41-45(29-37)53-57-49(41)62-54-47-31-39(35-17-9-3-10-18-35)23-27-43(47)51(59-54)64-56-48-32-40(36-19-11-4-12-20-36)24-28-44(48)52(60-56)63-55-46-30-38(34-15-7-2-8-16-34)22-26-42(46)50(58-55)61-53/h1-32H,(H2,57,58,59,60,61,62,63,64)
InChIKey
SXNLZNGQJWKPAM-UHFFFAOYSA-N
Compound name
6,15,24,33-tetraphenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

818.29065 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.29793 196.3
[M+Na]+ 841.27987 200.5
[M-H]- 817.28337 205.5
[M+NH4]+ 836.32447 191.4
[M+K]+ 857.25381 193.0
[M+H-H2O]+ 801.28791 185.3
[M+HCOO]- 863.28885 199.7
[M+CH3COO]- 877.30450 198.3
[M+Na-2H]- 839.26532 195.4
[M]+ 818.29010 198.2
[M]- 818.29120 198.2
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.