CID 44145860

Dtxsid70888599

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 242.0
[M+Na]+ 761.08028 252.7
[M-H]- 737.08378 246.9
[M+NH4]+ 756.12488 250.1
[M+K]+ 777.05422 246.5
[M+H-H2O]+ 721.08832 229.2
[M+HCOO]- 783.08926 251.3
[M+CH3COO]- 797.10491 277.6
[M+Na-2H]- 759.06573 281.4
[M]+ 738.09051 302.5
[M]- 738.09161 302.5
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.