CID 165361126

Dtxsid601341297

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)N=NC5=C(NN(C5=O)C6=C(C=C(C=C6)S(=O)(=O)O)C)C)O)O
InChI
InChI=1S/C35H32N8O10S2/c1-18-13-24(54(48,49)50)7-11-28(18)42-34(46)32(20(3)40-42)38-36-26-9-5-22(16-30(26)44)15-23-6-10-27(31(45)17-23)37-39-33-21(4)41-43(35(33)47)29-12-8-25(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
RTGXQOJSBBHQTB-UHFFFAOYSA-N
Compound name
4-[4-[[2-hydroxy-4-[[3-hydroxy-4-[[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 261.4
[M+Na]+ 811.15752 276.3
[M-H]- 787.16102 262.2
[M+NH4]+ 806.20212 267.2
[M+K]+ 827.13146 263.5
[M+H-H2O]+ 771.16556 244.0
[M+HCOO]- 833.16650 268.1
[M+CH3COO]- 847.18215 271.0
[M+Na-2H]- 809.14297 271.3
[M]+ 788.16775 297.7
[M]- 788.16885 297.7
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.