CID 16132661

Nickel(2+);6,15,24,33-tetraphenoxy-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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

Structural Information

Molecular Formula
C56H34N8O4
SMILES
C1=CC=C(C=C1)OC2=CC3=C(C=C2)C4=NC5=NC(=NC6=C7C=C(C=CC7=C(N6)N=C8C9=C(C=CC(=C9)OC1=CC=CC=C1)C(=N8)N=C3N4)OC1=CC=CC=C1)C1=C5C=C(C=C1)OC1=CC=CC=C1
InChI
InChI=1S/C56H34N8O4/c1-5-13-33(14-6-1)65-37-21-25-41-45(29-37)53-57-49(41)62-54-47-31-39(67-35-17-9-3-10-18-35)23-27-43(47)51(59-54)64-56-48-32-40(68-36-19-11-4-12-20-36)24-28-44(48)52(60-56)63-55-46-30-38(66-34-15-7-2-8-16-34)22-26-42(46)50(58-55)61-53/h1-32H,(H2,57,58,59,60,61,62,63,64)
InChIKey
YQCQRPXVCLGQGD-UHFFFAOYSA-N
Compound name
6,15,24,33-tetraphenoxy-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

882.2703 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.27758 191.1
[M+Na]+ 905.25952 192.9
[M-H]- 881.26302 200.5
[M+NH4]+ 900.30412 183.7
[M+K]+ 921.23346 189.8
[M+H-H2O]+ 865.26756 180.8
[M+HCOO]- 927.26850 194.4
[M+CH3COO]- 941.28415 192.9
[M+Na-2H]- 903.24497 228.0
[M]+ 882.26975 196.1
[M]- 882.27085 196.1
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