CID 3020265

Benzenesulfonic acid, 3-((5-((4-(((4-((4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-4-yl)azo)phenyl)amino)carbonyl)phenyl)azo)-2,4-dihydroxyphenyl)azo)-4-hydroxy-, monosodium salt

Structural Information

Molecular Formula
C29H23N9O8S
SMILES
CC1=NNC(=O)C1N=NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)N=NC4=CC(=C(C=C4O)O)N=NC5=C(C=CC(=C5)S(=O)(=O)O)O
InChI
InChI=1S/C29H23N9O8S/c1-15-27(29(43)38-31-15)37-33-19-8-6-17(7-9-19)30-28(42)16-2-4-18(5-3-16)32-34-22-13-23(26(41)14-25(22)40)36-35-21-12-20(47(44,45)46)10-11-24(21)39/h2-14,27,39-41H,1H3,(H,30,42)(H,38,43)(H,44,45,46)
InChIKey
CLGCCWRIRMVLNM-UHFFFAOYSA-N
Compound name
3-[[2,4-dihydroxy-5-[[4-[[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.13904 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.14632 250.7
[M+Na]+ 680.12826 259.6
[M-H]- 656.13176 249.8
[M+NH4]+ 675.17286 254.9
[M+K]+ 696.10220 253.2
[M+H-H2O]+ 640.13630 231.6
[M+HCOO]- 702.13724 255.9
[M+CH3COO]- 716.15289 286.0
[M+Na-2H]- 678.11371 272.9
[M]+ 657.13849 285.0
[M]- 657.13959 285.0
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

No patent data available for this compound.