CID 44148712

79665-31-9

Structural Information

Molecular Formula
C35H33N7O9S2
SMILES
CC1=CC=C(C=C1)N2C(=O)C(C(=N2)C)N=NC3=CC(=C(C=C3)C4=C(C=C(C=C4)N=NC(C(=O)C)C(=O)NC5=C(C=C(C=C5)C)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H33N7O9S2/c1-19-6-11-26(12-7-19)42-35(45)32(22(4)41-42)39-37-24-9-13-27(30(17-24)52(46,47)48)28-14-10-25(18-31(28)53(49,50)51)38-40-33(23(5)43)34(44)36-29-15-8-20(2)16-21(29)3/h6-18,32-33H,1-5H3,(H,36,44)(H,46,47,48)(H,49,50,51)
InChIKey
FQXQFQYHVJJUFP-UHFFFAOYSA-N
Compound name
2-[4-[[1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]-2-sulfophenyl]-5-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

759.1781 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.18538 260.7
[M+Na]+ 782.16732 272.8
[M-H]- 758.17082 264.0
[M+NH4]+ 777.21192 266.7
[M+K]+ 798.14126 259.4
[M+H-H2O]+ 742.17536 242.7
[M+HCOO]- 804.17630 267.7
[M+CH3COO]- 818.19195 300.0
[M+Na-2H]- 780.15277 282.2
[M]+ 759.17755 301.9
[M]- 759.17865 301.9
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.