CID 165361144

Dtxsid101341311

Structural Information

Molecular Formula
C28H26N8O9S2
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)C(C(=N2)C)N=NC3=CC(=C(C=C3)N=NC4=C(NN(C4=O)C5=C(C=C(C=C5)S(=O)(=O)O)C)C)O
InChI
InChI=1S/C28H26N8O9S2/c1-14-11-19(46(40,41)42)6-9-22(14)35-27(38)25(16(3)33-35)31-29-18-5-8-21(24(37)13-18)30-32-26-17(4)34-36(28(26)39)23-10-7-20(12-15(23)2)47(43,44)45/h5-13,25,34,37H,1-4H3,(H,40,41,42)(H,43,44,45)
InChIKey
GCMDHFUWORGOCI-UHFFFAOYSA-N
Compound name
4-[4-[[3-hydroxy-4-[[5-methyl-2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-3-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.1264 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.13368 240.8
[M+Na]+ 705.11562 247.9
[M+NH4]+ 700.16022 244.7
[M+K]+ 721.08956 244.5
[M-H]- 681.11912 238.7
[M+Na-2H]- 703.10107 254.9
[M]+ 682.12585 242.9
[M]- 682.12695 242.9
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.