CID 494916

Nsc636503

Structural Information

Molecular Formula
C36H23Br2N3O4
SMILES
C1=CC=C(C=C1)N2C3=CC=CC=C3C4=CC5C6C(C42C7C5C(=O)N(C7=O)C8=CC=C(C=C8)Br)C(=O)N(C6=O)C9=CC=C(C=C9)Br
InChI
InChI=1S/C36H23Br2N3O4/c37-19-10-14-21(15-11-19)39-32(42)28-25-18-26-24-8-4-5-9-27(24)41(23-6-2-1-3-7-23)36(26,30(28)34(39)44)31-29(25)33(43)40(35(31)45)22-16-12-20(38)13-17-22/h1-18,25,28-31H
InChIKey
NWXKQGFDMYLZCU-UHFFFAOYSA-N
Compound name
14,19-bis(4-bromophenyl)-2-phenyl-2,14,19-triazahexacyclo[9.5.5.01,9.03,8.012,16.017,21]henicosa-3,5,7,9-tetraene-13,15,18,20-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.00555 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.01283 227.4
[M+Na]+ 741.99477 232.7
[M-H]- 717.99827 239.6
[M+NH4]+ 737.03937 238.1
[M+K]+ 757.96871 223.3
[M+H-H2O]+ 702.00281 232.3
[M+HCOO]- 764.00375 229.8
[M+CH3COO]- 778.01940 233.5
[M+Na-2H]- 739.98022 222.1
[M]+ 719.00500 259.4
[M]- 719.00610 259.4
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.