CID 44145860

82599-58-4

Structural Information

Molecular Formula
C28H22N10O11S2
SMILES
CC1=NN(C(=O)C1N=NC2=CC(=CC(=C2[N+](=O)[O-])N=NC3=CC=C(C=C3)NC4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O)N)C5=CC=C(C=C5)S(=O)(=O)O
InChI
InChI=1S/C28H22N10O11S2/c1-15-26(28(39)36(35-15)19-6-9-21(10-7-19)50(44,45)46)34-33-24-13-16(29)12-23(27(24)38(42)43)32-31-18-4-2-17(3-5-18)30-22-11-8-20(37(40)41)14-25(22)51(47,48)49/h2-14,26,30H,29H2,1H3,(H,44,45,46)(H,47,48,49)
InChIKey
PEKRLKGOLNDRJP-UHFFFAOYSA-N
Compound name
2-[4-[[5-amino-3-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-nitrophenyl]diazenyl]anilino]-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.09106 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.09834 239.7
[M+Na]+ 761.08028 246.6
[M+NH4]+ 756.12488 245.4
[M+K]+ 777.05422 243.2
[M-H]- 737.08378 239.5
[M+Na-2H]- 759.06573 264.1
[M]+ 738.09051 243.7
[M]- 738.09161 243.7
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.