CID 105333

2,7-naphthalenedisulfonic acid, 5-(2-(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1h-pyrazol-4-yl)diazenyl)-4-hydroxy-3-(2-(4'-(2-(2-hydroxy-3,6-disulfo-1-naphthalenyl)diazenyl)-3,3'-dimethoxy(1,1'-biphenyl)-4-yl)diazenyl)-, sodium salt (1:4)

Structural Information

Molecular Formula
C44H34N8O17S4
SMILES
CC1=NN(C(=O)C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C=C(C=C4)C5=CC(=C(C=C5)N=NC6=C7C=CC(=CC7=CC(=C6O)S(=O)(=O)O)S(=O)(=O)O)OC)OC)S(=O)(=O)O)C8=CC=CC=C8
InChI
InChI=1S/C44H34N8O17S4/c1-22-39(44(55)52(51-22)27-7-5-4-6-8-27)48-47-33-21-29(71(59,60)61)16-26-20-36(72(62,63)64)41(43(54)38(26)33)50-46-32-14-10-24(18-35(32)69-3)23-9-13-31(34(17-23)68-2)45-49-40-30-12-11-28(70(56,57)58)15-25(30)19-37(42(40)53)73(65,66)67/h4-21,39,53-54H,1-3H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)
InChIKey
QMFCQCLNAJFTCP-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[4-[4-[(2-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1074.0925 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.0998 302.9
[M+Na]+ 1097.0817 319.2
[M-H]- 1073.0852 308.9
[M+NH4]+ 1092.1263 310.8
[M+K]+ 1113.0557 304.0
[M+H-H2O]+ 1057.0898 289.8
[M+HCOO]- 1119.0907 310.7
[M+CH3COO]- 1133.1064 312.3
[M+Na-2H]- 1095.0672 322.2
[M]+ 1074.0920 346.8
[M]- 1074.0930 346.8
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.