CID 11228401

Schembl13386969

Structural Information

Molecular Formula
C29H28N8O17S5
SMILES
C1=CC=C(C(=C1)N=NC2=C(C(=C(C(=C2C(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)N)N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C29H28N8O17S5/c30-24-26(35-32-17-5-9-19(10-6-17)55(40,41)15-13-53-58(47,48)49)23(29(38)39)27(36-34-21-3-1-2-4-22(21)57(44,45)46)25(31)28(24)37-33-18-7-11-20(12-8-18)56(42,43)16-14-54-59(50,51)52/h1-12H,13-16,30-31H2,(H,38,39)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
AYOPDCHMPRJLPX-UHFFFAOYSA-N
Compound name
3,5-diamino-2,4-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[(2-sulfophenyl)diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

920.0176 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.02488 271.4
[M+Na]+ 943.00682 283.4
[M-H]- 919.01032 276.8
[M+NH4]+ 938.05142 278.1
[M+K]+ 958.98076 271.8
[M+H-H2O]+ 903.01486 259.8
[M+HCOO]- 965.01580 278.7
[M+CH3COO]- 979.03145 281.0
[M+Na-2H]- 940.99227 298.3
[M]+ 920.01705 310.3
[M]- 920.01815 310.3
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