CID 56841110

85959-09-7

Structural Information

Molecular Formula
C52H36Cl2N18O24S6
SMILES
C1=CC(=CC=C1N2C(=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=C(C=C1)S(=O)(=O)O)C(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C52H36Cl2N18O24S6/c53-47-59-49(55-25-7-17-35(99(85,86)87)33(19-25)65-67-39-41(45(75)76)69-71(43(39)73)29-9-13-31(14-10-29)97(79,80)81)63-51(61-47)57-27-5-3-23(37(21-27)101(91,92)93)1-2-24-4-6-28(22-38(24)102(94,95)96)58-52-62-48(54)60-50(64-52)56-26-8-18-36(100(88,89)90)34(20-26)66-68-40-42(46(77)78)70-72(44(40)74)30-11-15-32(16-12-30)98(82,83)84/h1-22,39-40H,(H,75,76)(H,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,55,57,59,61,63)(H2,56,58,60,62,64)/b2-1+,67-65?,68-66?
InChIKey
ZYJMWHBWRANHMO-YWCJVSCVSA-N
Compound name
4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-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]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1557.9851 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1558.9924 285.3
[M+Na]+ 1580.9743 300.0
[M-H]- 1556.9778 288.6
[M+NH4]+ 1576.0189 291.2
[M+K]+ 1596.9483 284.4
[M+H-H2O]+ 1540.9824 274.6
[M+HCOO]- 1602.9833 291.1
[M+CH3COO]- 1616.9990 292.4
[M+Na-2H]- 1578.9598 299.6
[M]+ 1557.9846 319.2
[M]- 1557.9856 319.2
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.