CID 166522

Dtxsid70868573

Structural Information

Molecular Formula
C34H29N11O6
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)O)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)N)C)C(=O)O)C6=CC=C(C=C6)N
InChI
InChI=1S/C34H29N11O6/c1-17-29(32(48)44(42-17)23-9-4-20(35)5-10-23)40-38-26-13-8-22(16-25(26)34(50)51)37-31(47)19-3-14-28(46)27(15-19)39-41-30-18(2)43-45(33(30)49)24-11-6-21(36)7-12-24/h3-16,29-30,46H,35-36H2,1-2H3,(H,37,47)(H,50,51)
InChIKey
TYTTWEGYXSNOBA-UHFFFAOYSA-N
Compound name
2-[[1-(4-aminophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-[[3-[[1-(4-aminophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-hydroxybenzoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

687.2302 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.23748 252.2
[M+Na]+ 710.21942 260.4
[M-H]- 686.22292 249.7
[M+NH4]+ 705.26402 255.7
[M+K]+ 726.19336 256.0
[M+H-H2O]+ 670.22746 231.5
[M+HCOO]- 732.22840 256.6
[M+CH3COO]- 746.24405 259.7
[M+Na-2H]- 708.20487 269.9
[M]+ 687.22965 286.1
[M]- 687.23075 286.1
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.