CID 165472

Dtxsid40889533

Structural Information

Molecular Formula
C32H28N6O7S
SMILES
CC1=CC(=CC(=C1O)C(=O)O)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C)C)C
InChI
InChI=1S/C32H28N6O7S/c1-17-13-21(5-11-27(17)34-33-23-15-19(3)30(39)26(16-23)32(41)42)22-6-12-28(18(2)14-22)35-36-29-20(4)37-38(31(29)40)24-7-9-25(10-8-24)46(43,44)45/h5-16,29,39H,1-4H3,(H,41,42)(H,43,44,45)
InChIKey
CTBFKFIOCGXHKS-UHFFFAOYSA-N
Compound name
2-hydroxy-3-methyl-5-[[2-methyl-4-[3-methyl-4-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.174 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.18128 251.9
[M+Na]+ 663.16322 263.7
[M+NH4]+ 658.20782 253.3
[M+K]+ 679.13716 258.8
[M-H]- 639.16672 259.9
[M+Na-2H]- 661.14867 260.5
[M]+ 640.17345 255.9
[M]- 640.17455 255.9
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.