CID 364261

Nsc630260

Structural Information

Molecular Formula
C37H24N4O7
SMILES
C1=CC=C(C=C1)C(=O)N2C3=CC=CC=C3C4=CC5(C6C(C42C7C5C(=O)N(C7=O)C8=CC=CC=C8)C(=O)N(C6=O)C9=CC=CC=C9)[N+](=O)[O-]
InChI
InChI=1S/C37H24N4O7/c42-31(21-12-4-1-5-13-21)40-26-19-11-10-18-24(26)25-20-36(41(47)48)27-29(34(45)38(32(27)43)22-14-6-2-7-15-22)37(25,40)30-28(36)33(44)39(35(30)46)23-16-8-3-9-17-23/h1-20,27-30H
InChIKey
MTQUMDGNSOHMRG-UHFFFAOYSA-N
Compound name
2-benzoyl-11-nitro-14,19-diphenyl-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

636.1645 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.17178 223.6
[M+Na]+ 659.15372 223.9
[M-H]- 635.15722 234.5
[M+NH4]+ 654.19832 231.1
[M+K]+ 675.12766 215.5
[M+H-H2O]+ 619.16176 212.9
[M+HCOO]- 681.16270 228.1
[M+CH3COO]- 695.17835 227.0
[M+Na-2H]- 657.13917 223.4
[M]+ 636.16395 223.5
[M]- 636.16505 223.5
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.