CID 175490

73514-02-0

Structural Information

Molecular Formula
C35H32N8O10S2
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)C(=C(N2)C)N=NC3=C(C=C(C=C3)CC4=CC(=C(C=C4)O)N=NC5=C(NN(C5=O)C6=C(C=C(C=C6)S(=O)(=O)O)C)C)O
InChI
InChI=1S/C35H32N8O10S2/c1-18-13-24(54(48,49)50)7-10-28(18)42-34(46)32(20(3)40-42)38-36-26-9-5-23(17-31(26)45)15-22-6-12-30(44)27(16-22)37-39-33-21(4)41-43(35(33)47)29-11-8-25(14-19(29)2)55(51,52)53/h5-14,16-17,40-41,44-45H,15H2,1-4H3,(H,48,49,50)(H,51,52,53)
InChIKey
GIQMVOWMLVFXJM-UHFFFAOYSA-N
Compound name
4-[4-[[2-hydroxy-4-[[4-hydroxy-3-[[5-methyl-2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]methyl]phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-3-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.1683 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.17558 257.9
[M+Na]+ 811.15752 265.9
[M+NH4]+ 806.20212 262.7
[M+K]+ 827.13146 262.6
[M-H]- 787.16102 257.4
[M+Na-2H]- 809.14297 273.7
[M]+ 788.16775 261.1
[M]- 788.16885 261.1
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.