CID 166509

Einecs 279-016-7

Structural Information

Molecular Formula
C36H36N6O10S2
SMILES
CC1=CC(=C(C=C1)NC(=O)C(C(=O)C)N=NC2=CC(=C(C=C2)C3=C(C=C(C=C3)N=NC(C(=O)C)C(=O)NC4=C(C=C(C=C4)C)C)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C36H36N6O10S2/c1-19-7-13-29(21(3)15-19)37-35(45)33(23(5)43)41-39-25-9-11-27(31(17-25)53(47,48)49)28-12-10-26(18-32(28)54(50,51)52)40-42-34(24(6)44)36(46)38-30-14-8-20(2)16-22(30)4/h7-18,33-34H,1-6H3,(H,37,45)(H,38,46)(H,47,48,49)(H,50,51,52)
InChIKey
ZVYYAZLGILHNEO-UHFFFAOYSA-N
Compound name
5-[[1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]-2-[4-[[1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]-2-sulfophenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

776.1934 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.20068 267.2
[M+Na]+ 799.18262 277.4
[M-H]- 775.18612 273.9
[M+NH4]+ 794.22722 273.9
[M+K]+ 815.15656 263.6
[M+H-H2O]+ 759.19066 249.4
[M+HCOO]- 821.19160 274.7
[M+CH3COO]- 835.20725 307.0
[M+Na-2H]- 797.16807 300.2
[M]+ 776.19285 314.8
[M]- 776.19395 314.8
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

patents stripe