CID 136033690

72152-53-5

Structural Information

Molecular Formula
C56H48N12O24S6
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)S(=O)(=O)NC)C(=O)O)C3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=C(O)/C=C/C(=NC5=CC(=C(C=C5)/C=C/C6=C(C=C(C=C6)N7N=C(C(C7=O)N=NC8=C(C=C(C=C8)S(=O)(=O)NC)C(=O)O)C)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C56H48N12O24S6/c1-29-51(63-61-43-19-17-39(93(77,78)57-3)27-41(43)55(73)74)53(71)67(65-29)37-15-11-33(47(25-37)97(87,88)89)7-5-31-9-13-35(23-45(31)95(81,82)83)59-49(69)21-22-50(70)60-36-14-10-32(46(24-36)96(84,85)86)6-8-34-12-16-38(26-48(34)98(90,91)92)68-54(72)52(30(2)66-68)64-62-44-20-18-40(94(79,80)58-4)28-42(44)56(75)76/h5-28,51-52,57-58H,1-4H3,(H,59,69)(H,60,70)(H,73,74)(H,75,76)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)/b7-5+,8-6+,22-21+,63-61?,64-62?
InChIKey
DOEQRASLBCYLED-BNDACFPQSA-N
Compound name
2-[[1-[4-[(E)-2-[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxy-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1,4-dihydroxybut-2-enylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1464.1229 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1465.1302 310.3
[M+Na]+ 1487.1121 320.2
[M+NH4]+ 1482.1567 317.9
[M+K]+ 1503.0861 316.3
[M-H]- 1463.1156 314.7
[M+Na-2H]- 1485.0976 336.8
[M]+ 1464.1224 317.2
[M]- 1464.1234 317.2
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.