CID 44146480

71550-29-3

Structural Information

Molecular Formula
C33H25N11O7
SMILES
C1=CC(=CC(=C1)N2C(=O)C(C(=N2)C(=O)O)N=NC3=CC=C(C=C3)C(=O)NC4=CC(=CC=C4)N=NC5C(=NN(C5=O)C6=CC=CC(=C6)N)C(=O)O)N
InChI
InChI=1S/C33H25N11O7/c34-18-4-1-8-23(14-18)43-30(46)25(27(41-43)32(48)49)39-37-20-12-10-17(11-13-20)29(45)36-21-6-3-7-22(16-21)38-40-26-28(33(50)51)42-44(31(26)47)24-9-2-5-19(35)15-24/h1-16,25-26H,34-35H2,(H,36,45)(H,48,49)(H,50,51)
InChIKey
VWLSRCCLXPXTIJ-UHFFFAOYSA-N
Compound name
1-(3-aminophenyl)-4-[[4-[[3-[[1-(3-aminophenyl)-3-carboxy-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]carbamoyl]phenyl]diazenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

687.19385 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.201126 248.2
[M+Na]+ 710.183068 255.2
[M-H]- 686.186574 245.9
[M+NH4]+ 705.227673 251.3
[M+K]+ 726.157008 251.5
[M+H-H2O]+ 670.191110 226.6
[M+HCOO]- 732.192051 252.3
[M+CH3COO]- 746.207701 255.5
[M+Na-2H]- 708.168516 265.4
[M]+ 687.19330142 282.2
[M]- 687.19439858 282.2
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.