CID 154734717

75214-72-1

Structural Information

Molecular Formula
C26H23N9O8S2
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)S(=O)(=O)N)O)C3=CC=C(C=C3)N=NC4=C(NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C
InChI
InChI=1S/C26H23N9O8S2/c1-14-23(25(37)35(32-14)18-7-9-19(10-8-18)45(41,42)43)30-28-16-3-5-17(6-4-16)34-26(38)24(15(2)33-34)31-29-21-12-11-20(13-22(21)36)44(27,39)40/h3-13,24,32,36H,1-2H3,(H2,27,39,40)(H,41,42,43)
InChIKey
LISUAIUYDOXFFE-UHFFFAOYSA-N
Compound name
4-[4-[[4-[4-[(2-hydroxy-4-sulfamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.1111 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.11838 240.0
[M+Na]+ 676.10032 251.9
[M-H]- 652.10382 237.8
[M+NH4]+ 671.14492 244.3
[M+K]+ 692.07426 242.9
[M+H-H2O]+ 636.10836 222.4
[M+HCOO]- 698.10930 245.6
[M+CH3COO]- 712.12495 275.4
[M+Na-2H]- 674.08577 249.3
[M]+ 653.11055 271.0
[M]- 653.11165 271.0
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.