CID 105345

Dtxsid301341343

Structural Information

Molecular Formula
C33H25N7O16S4
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC(=O)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C(C=CC(=C5)S(=O)(=O)N)O)S(=O)(=O)O)S(=O)(=O)O)N=NC6=C(C=C(C=C6)S(=O)(=O)O)O)O
InChI
InChI=1S/C33H25N7O16S4/c34-57(46,47)19-4-8-25(41)24(13-19)38-40-30-28(60(54,55)56)12-16-10-18(2-6-22(16)32(30)44)36-33(45)35-17-1-5-21-15(9-17)11-27(59(51,52)53)29(31(21)43)39-37-23-7-3-20(14-26(23)42)58(48,49)50/h1-14,41-44H,(H2,34,46,47)(H2,35,36,45)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
ZNYWXTIMNKTNIR-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-hydroxy-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

903.02405 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 904.03133 257.7
[M+Na]+ 926.01327 265.8
[M+NH4]+ 921.05787 263.7
[M+K]+ 941.98721 263.3
[M-H]- 902.01677 258.6
[M+Na-2H]- 923.99872 286.0
[M]+ 903.02350 262.2
[M]- 903.02460 262.2
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.