CID 56843251

Einecs 289-000-1

Structural Information

Molecular Formula
C52H34Cl4N18O18S4
SMILES
C1=CC=C(C(=C1)N2C(=O)C(C(=N2)C(=O)O)N=NC3=C(C=CC(=C3)NC4=NC(=NC(=N4)Cl)NC5=CC(=C(C=C5)/C=C/C6=C(C=C(C=C6)NC7=NC(=NC(=N7)NC8=CC(=C(C=C8)S(=O)(=O)O)N=NC9C(=NN(C9=O)C1=CC=CC=C1Cl)C(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C52H34Cl4N18O18S4/c53-29-5-1-3-7-33(29)73-43(75)39(41(71-73)45(77)78)69-67-31-19-25(15-17-35(31)93(81,82)83)57-49-61-47(55)63-51(65-49)59-27-13-11-23(37(21-27)95(87,88)89)9-10-24-12-14-28(22-38(24)96(90,91)92)60-52-64-48(56)62-50(66-52)58-26-16-18-36(94(84,85)86)32(20-26)68-70-40-42(46(79)80)72-74(44(40)76)34-8-4-2-6-30(34)54/h1-22,39-40H,(H,77,78)(H,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H2,57,59,61,63,65)(H2,58,60,62,64,66)/b10-9+,69-67?,70-68?
InChIKey
MGOBIAJFBIARHG-CXESRCRTSA-N
Compound name
4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-1-(2-chlorophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-1-(2-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1465.9935 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1467.0008 275.3
[M+Na]+ 1488.9827 285.3
[M+NH4]+ 1484.0273 283.1
[M+K]+ 1504.9567 284.3
[M-H]- 1464.9862 280.6
[M+Na-2H]- 1486.9682 298.5
[M]+ 1465.9930 282.1
[M]- 1465.9940 282.1
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.