CID 171537

56670-26-9

Structural Information

Molecular Formula
C33H27N9O9S2
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C)C6=CC=C(C=C6)S(=O)(=O)O
InChI
InChI=1S/C33H27N9O9S2/c1-19-29(32(44)41(39-19)25-11-15-27(16-12-25)52(46,47)48)37-35-23-5-3-21(4-6-23)31(43)34-22-7-9-24(10-8-22)36-38-30-20(2)40-42(33(30)45)26-13-17-28(18-14-26)53(49,50)51/h3-18,29-30H,1-2H3,(H,34,43)(H,46,47,48)(H,49,50,51)
InChIKey
DHTZJXQLSJCXGW-UHFFFAOYSA-N
Compound name
4-[3-methyl-4-[[4-[[4-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]carbamoyl]phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.1373 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.14458 256.0
[M+Na]+ 780.12652 263.7
[M+NH4]+ 775.17112 260.7
[M+K]+ 796.10046 259.6
[M-H]- 756.13002 255.2
[M+Na-2H]- 778.11197 271.8
[M]+ 757.13675 259.2
[M]- 757.13785 259.2
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.