CID 44152541

71550-27-1

Structural Information

Molecular Formula
C33H21N11O11
SMILES
C1=CC(=CC(=C1)N=NC2C(=NN(C2=O)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)O)NC(=O)C4=CC=C(C=C4)N=NC5C(=NN(C5=O)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C33H21N11O11/c45-29(17-10-12-18(13-11-17)35-37-25-27(32(48)49)39-41(30(25)46)21-6-2-8-23(15-21)43(52)53)34-19-4-1-5-20(14-19)36-38-26-28(33(50)51)40-42(31(26)47)22-7-3-9-24(16-22)44(54)55/h1-16,25-26H,(H,34,45)(H,48,49)(H,50,51)
InChIKey
QQFBCXYWQPJVRX-UHFFFAOYSA-N
Compound name
4-[[4-[[3-[[3-carboxy-1-(3-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]carbamoyl]phenyl]diazenyl]-1-(3-nitrophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.1422 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.14948 233.6
[M+Na]+ 770.13142 240.0
[M-H]- 746.13492 236.6
[M+NH4]+ 765.17602 239.7
[M+K]+ 786.10536 236.5
[M+H-H2O]+ 730.13946 217.0
[M+HCOO]- 792.14040 240.9
[M+CH3COO]- 806.15605 282.9
[M+Na-2H]- 768.11687 267.5
[M]+ 747.14165 289.7
[M]- 747.14275 289.7
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.