CID 136056799

83006-51-3

Structural Information

Molecular Formula
C47H42N10O12S4
SMILES
CC1=NN(C(=C1N=NC2=CC=CC=C2S(=O)(=O)OC3=CC=C(C=C3)C(C)(C)C4=CC=C(C=C4)OS(=O)(=O)C5=CC=CC=C5N=NC6=C(N(N=C6C)C7=CC(=CC=C7)S(=O)(=O)O)N)N)C8=CC(=CC=C8)S(=O)(=O)O
InChI
InChI=1S/C47H42N10O12S4/c1-29-43(45(48)56(54-29)33-11-9-13-37(27-33)70(58,59)60)52-50-39-15-5-7-17-41(39)72(64,65)68-35-23-19-31(20-24-35)47(3,4)32-21-25-36(26-22-32)69-73(66,67)42-18-8-6-16-40(42)51-53-44-30(2)55-57(46(44)49)34-12-10-14-38(28-34)71(61,62)63/h5-28H,48-49H2,1-4H3,(H,58,59,60)(H,61,62,63)
InChIKey
ZDBJXOHIXBLVDP-UHFFFAOYSA-N
Compound name
3-[5-amino-4-[[2-[4-[2-[4-[2-[[5-amino-3-methyl-1-(3-sulfophenyl)pyrazol-4-yl]diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1066.1866 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1067.1939 291.6
[M+Na]+ 1089.1758 310.8
[M-H]- 1065.1793 297.1
[M+NH4]+ 1084.2204 300.2
[M+K]+ 1105.1498 294.8
[M+H-H2O]+ 1049.1839 275.2
[M+HCOO]- 1111.1848 300.2
[M+CH3COO]- 1125.2005 301.9
[M+Na-2H]- 1087.1613 305.3
[M]+ 1066.1861 340.6
[M]- 1066.1871 340.6
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

patents stripe