CID 54699192

Nsc647115

Structural Information

Molecular Formula
C35H27N6O8S
SMILES
C1=CC=C(C=C1)C(CC(=O)C/C(=N\NC(=O)C[N+]2=CC=CC=C2)/C(=O)NC3=NC4=C(S3)C=C(C=C4)[N+](=O)[O-])C5=C(C6=CC=CC=C6OC5=O)O
InChI
InChI=1S/C35H26N6O8S/c42-23(18-25(21-9-3-1-4-10-21)31-32(44)24-11-5-6-12-28(24)49-34(31)46)19-27(38-39-30(43)20-40-15-7-2-8-16-40)33(45)37-35-36-26-14-13-22(41(47)48)17-29(26)50-35/h1-17,25H,18-20H2,(H2-,36,37,39,43,44,45,46)/p+1
InChIKey
WGLYIUNECCTHRK-UHFFFAOYSA-O
Compound name
(2E)-6-(4-hydroxy-2-oxochromen-3-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxo-6-phenyl-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

691.16113 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.16841 250.2
[M+Na]+ 714.15035 246.5
[M-H]- 690.15385 261.0
[M+NH4]+ 709.19495 243.7
[M+K]+ 730.12429 235.3
[M+H-H2O]+ 674.15839 243.7
[M+HCOO]- 736.15933 261.4
[M+CH3COO]- 750.17498 264.1
[M+Na-2H]- 712.13580 258.5
[M]+ 691.16058 250.9
[M]- 691.16168 250.9
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.