CID 136144502

Cobaltate(5-), bis(4-(4-((4-(((3-((4,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-1h-pyrazol-4-yl)azo)-4-hydroxyphenyl)sulfonyl)amino)phenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)benzenesulfonato(4-))-, pentasodium

Structural Information

Molecular Formula
C32H27N9O11S3
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)NS(=O)(=O)C3=CC(=C(C=C3)O)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C)C6=CC=C(C=C6)S(=O)(=O)O
InChI
InChI=1S/C32H27N9O11S3/c1-18-29(31(43)40(37-18)22-7-11-24(12-8-22)54(47,48)49)35-33-20-3-5-21(6-4-20)39-53(45,46)26-15-16-28(42)27(17-26)34-36-30-19(2)38-41(32(30)44)23-9-13-25(14-10-23)55(50,51)52/h3-17,29-30,39,42H,1-2H3,(H,47,48,49)(H,50,51,52)
InChIKey
CFNGEZULOYPNEW-UHFFFAOYSA-N
Compound name
4-[4-[[4-[[4-hydroxy-3-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylamino]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

809.09924 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.10652 257.3
[M+Na]+ 832.08846 271.3
[M-H]- 808.09196 257.8
[M+NH4]+ 827.13306 262.9
[M+K]+ 848.06240 259.4
[M+H-H2O]+ 792.09650 240.6
[M+HCOO]- 854.09744 263.8
[M+CH3COO]- 868.11309 266.7
[M+Na-2H]- 830.07391 267.6
[M]+ 809.09869 292.8
[M]- 809.09979 292.8
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.