CID 73435

Dtxsid90889649

Structural Information

Molecular Formula
C35H28N6O10S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC=C(C=C4)N=NC5C(=NN(C5=O)C6=CC=C(C=C6)S(=O)(=O)O)C)S(=O)(=O)O
InChI
InChI=1S/C35H28N6O10S3/c1-22-3-16-31(17-4-22)54(49,50)51-29-14-10-27(11-15-29)36-38-32-20-7-25(21-33(32)53(46,47)48)24-5-8-26(9-6-24)37-39-34-23(2)40-41(35(34)42)28-12-18-30(19-13-28)52(43,44)45/h3-21,34H,1-2H3,(H,43,44,45)(H,46,47,48)
InChIKey
VIMSRKLHXNUATO-UHFFFAOYSA-N
Compound name
5-[4-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

788.1029 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.11018 275.9
[M+Na]+ 811.09212 278.6
[M-H]- 787.09562 290.8
[M+NH4]+ 806.13672 268.7
[M+K]+ 827.06606 274.1
[M+H-H2O]+ 771.10016 264.3
[M+HCOO]- 833.10110 284.0
[M+CH3COO]- 847.11675 291.7
[M+Na-2H]- 809.07757 275.4
[M]+ 788.10235 299.0
[M]- 788.10345 299.0
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

patents stripe