CID 365552

Nsc633258

Structural Information

Molecular Formula
C26H16N4O4
SMILES
C1=CC(=CC(=C1)N2C(=O)C3C4C=CC(C3C2=O)C5C4C(=O)N(C5=O)C6=CC=CC(=C6)C#N)C#N
InChI
InChI=1S/C26H16N4O4/c27-11-13-3-1-5-15(9-13)29-23(31)19-17-7-8-18(20(19)24(29)32)22-21(17)25(33)30(26(22)34)16-6-2-4-14(10-16)12-28/h1-10,17-22H
InChIKey
GZQWFNJRACDGTN-UHFFFAOYSA-N
Compound name
3-[10-(3-cyanophenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.11716 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.12444 202.1
[M+Na]+ 471.10638 213.7
[M-H]- 447.10988 204.9
[M+NH4]+ 466.15098 210.9
[M+K]+ 487.08032 197.5
[M+H-H2O]+ 431.11442 185.7
[M+HCOO]- 493.11536 204.8
[M+CH3COO]- 507.13101 205.4
[M+Na-2H]- 469.09183 198.2
[M]+ 448.11661 195.4
[M]- 448.11771 195.4
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.