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]+ 793.05348 254.1
[M+Na]+ 815.03542 265.7
[M-H]- 791.03892 255.7
[M+NH4]+ 810.08002 259.2
[M+K]+ 831.00936 253.7
[M+H-H2O]+ 775.04346 239.7
[M+HCOO]- 837.04440 260.4
[M+CH3COO]- 851.06005 263.5
[M+Na-2H]- 813.02087 270.1
[M]+ 792.04565 285.5
[M]- 792.04675 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.