CID 44150431

79665-34-2

Structural Information

Molecular Formula
C34H32N6O10S2
SMILES
CC1=CC=CC=C1NC(=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=CC=CC=C4C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H32N6O10S2/c1-19-9-5-7-11-27(19)35-33(43)31(21(3)41)39-37-23-13-15-25(29(17-23)51(45,46)47)26-16-14-24(18-30(26)52(48,49)50)38-40-32(22(4)42)34(44)36-28-12-8-6-10-20(28)2/h5-18,31-32H,1-4H3,(H,35,43)(H,36,44)(H,45,46,47)(H,48,49,50)
InChIKey
ZORXFDYIZLBEOC-UHFFFAOYSA-N
Compound name
5-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-2-[4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-2-sulfophenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.1621 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.16938 261.4
[M+Na]+ 771.15132 271.0
[M-H]- 747.15482 267.5
[M+NH4]+ 766.19592 267.8
[M+K]+ 787.12526 258.2
[M+H-H2O]+ 731.15936 243.0
[M+HCOO]- 793.16030 268.7
[M+CH3COO]- 807.17595 299.1
[M+Na-2H]- 769.13677 293.1
[M]+ 748.16155 308.2
[M]- 748.16265 308.2
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.