CID 500077

Nsc633479

Structural Information

Molecular Formula
C36H22Br2N4O6
SMILES
C1=CC=C(C=C1)N2C3=CC=CC=C3C4=CC5(C6C(C42C7C5C(=O)N(C7=O)C8=CC=C(C=C8)Br)C(=O)N(C6=O)C9=CC=C(C=C9)Br)[N+](=O)[O-]
InChI
InChI=1S/C36H22Br2N4O6/c37-19-10-14-21(15-11-19)39-31(43)27-29(33(39)45)36-25(24-8-4-5-9-26(24)41(36)23-6-2-1-3-7-23)18-35(27,42(47)48)28-30(36)34(46)40(32(28)44)22-16-12-20(38)13-17-22/h1-18,27-30H
InChIKey
ZTLOLDGPZRPSSH-UHFFFAOYSA-N
Compound name
14,19-bis(4-bromophenyl)-11-nitro-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

763.9906 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.99788 232.4
[M+Na]+ 786.97982 234.7
[M-H]- 762.98332 244.1
[M+NH4]+ 782.02442 241.5
[M+K]+ 802.95376 223.7
[M+H-H2O]+ 746.98786 238.7
[M+HCOO]- 808.98880 234.6
[M+CH3COO]- 823.00445 237.2
[M+Na-2H]- 784.96527 231.5
[M]+ 763.99005 264.5
[M]- 763.99115 264.5
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.