CID 171041706

Dtxsid801341243

Structural Information

Molecular Formula
C32H33N10O6
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)[N+](=O)[O-])O)C3=CC=CC(=C3)N=NC4=C(N(C(=O)C(=C4C)[N+]5=CC=CC=C5)CCCN(C)C)O
InChI
InChI=1S/C32H32N10O6/c1-20-27(30(44)40(17-9-14-38(3)4)32(46)29(20)39-15-6-5-7-16-39)35-33-22-10-8-11-23(18-22)41-31(45)28(21(2)37-41)36-34-25-19-24(42(47)48)12-13-26(25)43/h5-8,10-13,15-16,18-19,28H,9,14,17H2,1-4H3,(H-,33,36,43,44,46)/p+1
InChIKey
QOJIGZTXFHGQFT-UHFFFAOYSA-O
Compound name
1-[3-(dimethylamino)propyl]-6-hydroxy-5-[[3-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-4-methyl-3-pyridin-1-ium-1-ylpyridin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

653.2585 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.26578 256.5
[M+Na]+ 676.24772 257.9
[M-H]- 652.25122 271.8
[M+NH4]+ 671.29232 251.3
[M+K]+ 692.22166 244.4
[M+H-H2O]+ 636.25576 246.3
[M+HCOO]- 698.25670 279.6
[M+CH3COO]- 712.27235 276.0
[M+Na-2H]- 674.23317 262.7
[M]+ 653.25795 258.3
[M]- 653.25905 258.3
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.