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]+ 688.20113 248.2
[M+Na]+ 710.18307 255.2
[M-H]- 686.18657 245.9
[M+NH4]+ 705.22767 251.3
[M+K]+ 726.15701 251.5
[M+H-H2O]+ 670.19111 226.6
[M+HCOO]- 732.19205 252.3
[M+CH3COO]- 746.20770 255.5
[M+Na-2H]- 708.16852 265.4
[M]+ 687.19330 282.2
[M]- 687.19440 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.