CID 44149916

72828-69-4

Structural Information

Molecular Formula
C47H46N10O12S4
SMILES
CC1=CC(N(N1)C2=CC(=CC=C2)S(=O)(=O)O)(N)N=NC3=CC=CC=C3S(=O)(=O)OC4=CC=C(C=C4)C(C)(C)C5=CC=C(C=C5)OS(=O)(=O)C6=CC=CC=C6N=NC7(C=C(NN7C8=CC(=CC=C8)S(=O)(=O)O)C)N
InChI
InChI=1S/C47H46N10O12S4/c1-31-29-46(48,56(52-31)35-11-9-13-39(27-35)70(58,59)60)54-50-41-15-5-7-17-43(41)72(64,65)68-37-23-19-33(20-24-37)45(3,4)34-21-25-38(26-22-34)69-73(66,67)44-18-8-6-16-42(44)51-55-47(49)30-32(2)53-57(47)36-12-10-14-40(28-36)71(61,62)63/h5-30,52-53H,48-49H2,1-4H3,(H,58,59,60)(H,61,62,63)
InChIKey
RADREVGEVYVQGX-UHFFFAOYSA-N
Compound name
3-[3-amino-3-[[2-[4-[2-[4-[2-[[3-amino-5-methyl-2-(3-sulfophenyl)-1H-pyrazol-3-yl]diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]-5-methyl-1H-pyrazol-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1070.2179 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1071.2252 275.7
[M+Na]+ 1093.2071 294.0
[M-H]- 1069.2106 280.3
[M+NH4]+ 1088.2517 283.7
[M+K]+ 1109.1811 278.5
[M+H-H2O]+ 1053.2152 258.9
[M+HCOO]- 1115.2161 284.0
[M+CH3COO]- 1129.2318 286.2
[M+Na-2H]- 1091.1926 291.3
[M]+ 1070.2174 320.8
[M]- 1070.2184 320.8
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.