CID 135521362

Nsc647276

Structural Information

Molecular Formula
C42H32N10O10
SMILES
C1=CC=C(C=C1)CC(=O)N/N=C(/C(O)C2=CC=C(C=C2)C(O)/C(=N/NC(=O)CC3=CC=CC=C3)/C4=NC5=C(NC4=O)C=C(C=C5)[N+](=O)[O-])\C6=NC7=C(NC6=O)C=C(C=C7)[N+](=O)[O-]
InChI
InChI=1S/C42H32N10O10/c53-33(19-23-7-3-1-4-8-23)47-49-35(37-41(57)45-31-21-27(51(59)60)15-17-29(31)43-37)39(55)25-11-13-26(14-12-25)40(56)36(50-48-34(54)20-24-9-5-2-6-10-24)38-42(58)46-32-22-28(52(61)62)16-18-30(32)44-38/h1-18,21-22,39-40,55-56H,19-20H2,(H,45,57)(H,46,58)(H,47,53)(H,48,54)/b49-35+,50-36+
InChIKey
USXGBQANPKPCPR-YVXAEKBZSA-N
Compound name
N-[(E)-[2-hydroxy-2-[4-[(2E)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-[(2-phenylacetyl)hydrazinylidene]ethyl]phenyl]-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

836.2303 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.23758 222.1
[M+Na]+ 859.21952 229.1
[M-H]- 835.22302 225.7
[M+NH4]+ 854.26412 228.8
[M+K]+ 875.19346 219.5
[M+H-H2O]+ 819.22756 204.7
[M+HCOO]- 881.22850 230.4
[M+CH3COO]- 895.24415 288.9
[M+Na-2H]- 857.20497 262.3
[M]+ 836.22975 287.9
[M]- 836.23085 287.9
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.