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 251.8
[M+Na]+ 867.26498 262.0
[M-H]- 843.26848 245.1
[M+NH4]+ 862.30958 254.3
[M+K]+ 883.23892 250.4
[M+H-H2O]+ 827.27302 240.6
[M+HCOO]- 889.27396 255.7
[M+CH3COO]- 903.28961 258.7
[M+Na-2H]- 865.25043 245.7
[M]+ 844.27521 278.3
[M]- 844.27631 278.3
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.