CID 5747728

Brn 4225875

Structural Information

Molecular Formula
C46H30N6O6
SMILES
C1=CC=C(C=C1)/C/2=C\3/C(=N/C(=C/4\C(=N2)C=CC(=C4)NC(=O)CN5C(=O)C6=CC=CC=C6C5=O)/C7=CC=CC=C7)C=CC(=C3)NC(=O)CN8C(=O)C9=CC=CC=C9C8=O
InChI
InChI=1S/C46H30N6O6/c53-39(25-51-43(55)31-15-7-8-16-32(31)44(51)56)47-29-19-21-37-35(23-29)41(27-11-3-1-4-12-27)49-38-22-20-30(24-36(38)42(50-37)28-13-5-2-6-14-28)48-40(54)26-52-45(57)33-17-9-10-18-34(33)46(52)58/h1-24H,25-26H2,(H,47,53)(H,48,54)/b41-35-,42-36-,49-38?,49-41?,50-37?,50-42?
InChIKey
WYTPZVSRROHZDN-CLKZYXAHSA-N
Compound name
2-(1,3-dioxoisoindol-2-yl)-N-[(6Z,12Z)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.22266 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.22994 228.4
[M+Na]+ 785.21188 231.1
[M-H]- 761.21538 234.5
[M+NH4]+ 780.25648 225.9
[M+K]+ 801.18582 228.4
[M+H-H2O]+ 745.21992 219.7
[M+HCOO]- 807.22086 232.5
[M+CH3COO]- 821.23651 227.2
[M+Na-2H]- 783.19733 222.6
[M]+ 762.22211 228.9
[M]- 762.22321 228.9
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.