CID 495028

Nsc641391

Structural Information

Molecular Formula
C36H23N5O8
SMILES
C1=CC=C(C=C1)N2C3=CC=CC=C3C4=CC5C6C(C42C7C5C(=O)N(C7=O)C8=CC=C(C=C8)[N+](=O)[O-])C(=O)N(C6=O)C9=CC=C(C=C9)[N+](=O)[O-]
InChI
InChI=1S/C36H23N5O8/c42-32-28-25-18-26-24-8-4-5-9-27(24)39(21-6-2-1-3-7-21)36(26,30(28)34(44)37(32)19-10-14-22(15-11-19)40(46)47)31-29(25)33(43)38(35(31)45)20-12-16-23(17-13-20)41(48)49/h1-18,25,28-31H
InChIKey
GPIYEBISFFJPLG-UHFFFAOYSA-N
Compound name
14,19-bis(4-nitrophenyl)-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

653.15466 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.16194 227.4
[M+Na]+ 676.14388 223.7
[M-H]- 652.14738 237.8
[M+NH4]+ 671.18848 230.8
[M+K]+ 692.11782 212.7
[M+H-H2O]+ 636.15192 221.3
[M+HCOO]- 698.15286 232.2
[M+CH3COO]- 712.16851 262.5
[M+Na-2H]- 674.12933 230.4
[M]+ 653.15411 224.9
[M]- 653.15521 224.9
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.