CID 5799047

Nsc641828

Structural Information

Molecular Formula
C25H33N7O6
SMILES
CCCCN(CCCC)CC(/C(=N\NC(=O)C1=CC=NC=C1)/C)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C25H33N7O6/c1-4-6-14-30(15-7-5-2)17-21(18(3)28-29-24(33)19-10-12-26-13-11-19)25(34)27-22-9-8-20(31(35)36)16-23(22)32(37)38/h8-13,16,21H,4-7,14-15,17H2,1-3H3,(H,27,34)(H,29,33)/b28-18-
InChIKey
PUJKUPVKRFEKCR-VEILYXNESA-N
Compound name
N-[(Z)-[3-[(dibutylamino)methyl]-4-(2,4-dinitroanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.2492 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.25648 242.2
[M+Na]+ 550.23842 260.2
[M-H]- 526.24192 254.3
[M+NH4]+ 545.28302 255.2
[M+K]+ 566.21236 250.5
[M+H-H2O]+ 510.24646 231.3
[M+HCOO]- 572.24740 249.8
[M+CH3COO]- 586.26305 247.9
[M+Na-2H]- 548.22387 235.5
[M]+ 527.24865 228.5
[M]- 527.24975 228.5
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.