CID 16129884

Nsc658942

Structural Information

Molecular Formula
C64H46N4O4
SMILES
COC1=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=C(C=C1)OC)C1=CC=C(C=C1)OC)C1=CC=CC=C15)C1=CC=C(C=C1)OC)N3
InChI
InChI=1S/C64H46N4O4/c1-69-41-29-21-37(22-30-41)53-57-45-13-5-7-15-47(45)59(65-57)54(38-23-31-42(70-2)32-24-38)61-49-17-9-11-19-51(49)63(67-61)56(40-27-35-44(72-4)36-28-40)64-52-20-12-10-18-50(52)62(68-64)55(39-25-33-43(71-3)34-26-39)60-48-16-8-6-14-46(48)58(53)66-60/h5-36,65,68H,1-4H3
InChIKey
OPJAFGLBEFAQPH-UHFFFAOYSA-N
Compound name
2,11,20,29-tetrakis(4-methoxyphenyl)-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

0
References

0
Patents

934.3519 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.35918 240.7
[M+Na]+ 957.34112 241.3
[M-H]- 933.34462 254.6
[M+NH4]+ 952.38572 234.4
[M+K]+ 973.31506 239.1
[M+H-H2O]+ 917.34916 230.1
[M+HCOO]- 979.35010 245.5
[M+CH3COO]- 993.36575 241.2
[M+Na-2H]- 955.32657 233.7
[M]+ 934.35135 246.8
[M]- 934.35245 246.8
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.