CID 44153066

85030-61-1

Structural Information

Molecular Formula
C36H34Cl2N6O14S2
SMILES
CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)N=NC2=CC(=C(C=C2)C3=C(C=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H34Cl2N6O14S2/c1-17(45)33(35(47)39-25-15-27(55-3)23(37)13-29(25)57-5)43-41-19-7-9-21(31(11-19)59(49,50)51)22-10-8-20(12-32(22)60(52,53)54)42-44-34(18(2)46)36(48)40-26-16-28(56-4)24(38)14-30(26)58-6/h7-16,33-34H,1-6H3,(H,39,47)(H,40,48)(H,49,50,51)(H,52,53,54)
InChIKey
OCAWVJGJFRRZLG-UHFFFAOYSA-N
Compound name
5-[[1-(4-chloro-2,5-dimethoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-2-[4-[[1-(4-chloro-2,5-dimethoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-2-sulfophenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

908.09515 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.10243 253.2
[M+Na]+ 931.08437 262.8
[M-H]- 907.08787 260.5
[M+NH4]+ 926.12897 259.8
[M+K]+ 947.05831 248.9
[M+H-H2O]+ 891.09241 237.6
[M+HCOO]- 953.09335 260.9
[M+CH3COO]- 967.10900 321.5
[M+Na-2H]- 929.06982 288.8
[M]+ 908.09460 295.6
[M]- 908.09570 295.6
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.