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 242.3
[M+Na]+ 705.11562 254.8
[M-H]- 681.11912 240.8
[M+NH4]+ 700.16022 246.7
[M+K]+ 721.08956 243.7
[M+H-H2O]+ 665.12366 225.5
[M+HCOO]- 727.12460 248.1
[M+CH3COO]- 741.14025 279.2
[M+Na-2H]- 703.10107 251.0
[M]+ 682.12585 271.7
[M]- 682.12695 271.7
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.