CID 177845787

Dtxsid901387850

Structural Information

Molecular Formula
C41H35N19O9
SMILES
CC(C)(C)C1=NN(C(=C1N=NC2=C(C=NN2C3=CC(=CC(=C3)C(=O)O)C(=O)O)C#N)N)C4=NC(=O)N=C(N4)N5C(=C(C(=N5)C(C)(C)C)N=NC6=C(C=NN6C7=CC(=CC(=C7)C(=O)O)C(=O)O)C#N)N
InChI
InChI=1S/C41H35N19O9/c1-40(2,3)27-25(51-53-31-21(13-42)15-46-57(31)23-9-17(33(61)62)7-18(10-23)34(63)64)29(44)59(55-27)37-48-38(50-39(69)49-37)60-30(45)26(28(56-60)41(4,5)6)52-54-32-22(14-43)16-47-58(32)24-11-19(35(65)66)8-20(12-24)36(67)68/h7-12,15-16H,44-45H2,1-6H3,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,48,49,50,69)
InChIKey
SVYPANRYKPVIPV-UHFFFAOYSA-N
Compound name
5-[5-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-4-oxo-1H-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

937.2865 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 938.29378 304.5
[M+Na]+ 960.27572 308.2
[M-H]- 936.27922 290.3
[M+NH4]+ 955.32032 302.2
[M+K]+ 976.24966 300.6
[M+H-H2O]+ 920.28376 287.1
[M+HCOO]- 982.28470 301.9
[M+CH3COO]- 996.30035 303.0
[M+Na-2H]- 958.26117 299.8
[M]+ 937.28595 321.9
[M]- 937.28705 321.9
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.