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 243.0
[M+Na]+ 785.21188 247.8
[M+NH4]+ 780.25648 243.3
[M+K]+ 801.18582 243.6
[M-H]- 761.21538 245.6
[M+Na-2H]- 783.19733 242.3
[M]+ 762.22211 244.4
[M]- 762.22321 244.4
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.