CID 166117

1h-pyrazole-3-carboxylic acid, 5-hydroxy-4-((5-((4-(5-hydroxy-3-methyl-4-((2-sulfo-5-((2,5,6-trichloro-4-pyrimidinyl)amino)phenyl)azo)-1h-pyrazol-1-yl)benzoyl)amino)-2-sulfophenyl)azo)-1-(4-sulfophenyl)-, tetrasodium salt

Structural Information

Molecular Formula
C37H25Cl3N12O14S3
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC3=C(C(=NC(=N3)Cl)Cl)Cl)S(=O)(=O)O)C4=CC=C(C=C4)C(=O)NC5=CC(=C(C=C5)S(=O)(=O)O)N=NC6C(=NN(C6=O)C7=CC=C(C=C7)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C37H25Cl3N12O14S3/c1-16-28(47-45-23-14-18(4-12-25(23)68(61,62)63)41-32-27(38)31(39)43-37(40)44-32)34(54)51(49-16)20-6-2-17(3-7-20)33(53)42-19-5-13-26(69(64,65)66)24(15-19)46-48-29-30(36(56)57)50-52(35(29)55)21-8-10-22(11-9-21)67(58,59)60/h2-15,28-29H,1H3,(H,42,53)(H,56,57)(H,41,43,44)(H,58,59,60)(H,61,62,63)(H,64,65,66)
InChIKey
BOOQOTVVSTWNRN-UHFFFAOYSA-N
Compound name
4-[[5-[[4-[3-methyl-5-oxo-4-[[2-sulfo-5-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]diazenyl]-4H-pyrazol-1-yl]benzoyl]amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1061.9841 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1062.9914 243.0
[M+Na]+ 1084.9733 256.6
[M-H]- 1060.9768 244.3
[M+NH4]+ 1080.0179 248.8
[M+K]+ 1100.9473 243.1
[M+H-H2O]+ 1044.9814 228.1
[M+HCOO]- 1106.9823 249.8
[M+CH3COO]- 1120.9980 252.8
[M+Na-2H]- 1082.9588 258.4
[M]+ 1061.9836 280.6
[M]- 1061.9846 280.6
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.