CID 165363354

Dtxsid401026035

Structural Information

Molecular Formula
C29H24N6O15S3
SMILES
COC1=C(C=C(C(=C1)N=NC2=C(C=C3C=CC(=CC3=C2O)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C(=O)O)S(=O)(=O)O)O)S(=O)(=O)CCO
InChI
InChI=1S/C29H24N6O15S3/c1-50-21-12-19(20(37)13-22(21)51(42,43)9-8-36)31-32-24-23(53(47,48)49)10-14-2-3-15(11-18(14)27(24)38)30-33-25-26(29(40)41)34-35(28(25)39)16-4-6-17(7-5-16)52(44,45)46/h2-7,10-13,25,36-38H,8-9H2,1H3,(H,40,41)(H,44,45,46)(H,47,48,49)
InChIKey
ZDULHRDLUAYXJD-UHFFFAOYSA-N
Compound name
4-[[8-hydroxy-7-[[2-hydroxy-4-(2-hydroxyethylsulfonyl)-5-methoxyphenyl]diazenyl]-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

792.0462 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.053476 254.1
[M+Na]+ 815.035418 265.7
[M-H]- 791.038924 255.7
[M+NH4]+ 810.080023 259.2
[M+K]+ 831.009358 253.7
[M+H-H2O]+ 775.043460 239.7
[M+HCOO]- 837.044401 260.4
[M+CH3COO]- 851.060051 263.5
[M+Na-2H]- 813.020866 270.1
[M]+ 792.04565142 285.5
[M]- 792.04674858 285.5
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.