CID 171041706

Refchem:578849

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]+ 654.265776 256.5
[M+Na]+ 676.247718 257.9
[M-H]- 652.251224 271.8
[M+NH4]+ 671.292323 251.3
[M+K]+ 692.221658 244.4
[M+H-H2O]+ 636.255760 246.3
[M+HCOO]- 698.256701 279.6
[M+CH3COO]- 712.272351 276.0
[M+Na-2H]- 674.233166 262.7
[M]+ 653.25795142 258.3
[M]- 653.25904858 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.