CID 165367324

128344-23-0

Structural Information

Molecular Formula
C50H36N8O6
SMILES
C1CN(CCN1CCCN2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C6=NC7=CC=CC=C7N6C5=O)C2=O)CCCN8C(=O)C9=C1C(=CC=C2C1=C(C=C9)C1=NC3=CC=CC=C3N1C2=O)C8=O
InChI
InChI=1S/C50H36N8O6/c59-45-29-13-11-27-39-33(49(63)57-37-9-3-1-7-35(37)51-43(27)57)17-15-31(41(29)39)47(61)55(45)21-5-19-53-23-25-54(26-24-53)20-6-22-56-46(60)30-14-12-28-40-34(18-16-32(42(30)40)48(56)62)50(64)58-38-10-4-2-8-36(38)52-44(28)58/h1-4,7-18H,5-6,19-26H2
InChIKey
IKGKWWCKCPUQRV-UHFFFAOYSA-N
Compound name
17-[3-[4-[3-(11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaen-17-yl)propyl]piperazin-1-yl]propyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

844.27576 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.28304 272.9
[M+Na]+ 867.26498 280.2
[M+NH4]+ 862.30958 277.0
[M+K]+ 883.23892 283.7
[M-H]- 843.26848 275.4
[M+Na-2H]- 865.25043 280.9
[M]+ 844.27521 275.8
[M]- 844.27631 275.8
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.