CID 165359878

Dtxsid301335013

Structural Information

Molecular Formula
C30H18Cl3N7O15S4
SMILES
C1=CC(=CC=C1NC2=C(C(=NC(=N2)Cl)Cl)Cl)N=NC3=C(C=C4C(=C3O)C=CC(=C4N=NC5=CC(=C6C=C(C=C(C6=C5O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C30H18Cl3N7O15S4/c31-23-28(32)35-30(33)36-29(23)34-11-1-3-12(4-2-11)37-40-25-21(59(53,54)55)9-15-14(26(25)42)5-6-18(41)24(15)39-38-17-10-19(57(47,48)49)16-7-13(56(44,45)46)8-20(58(50,51)52)22(16)27(17)43/h1-10,41-43H,(H,34,35,36)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKey
LGVWBQHLBZARGD-UHFFFAOYSA-N
Compound name
7-[[2,5-dihydroxy-7-sulfo-6-[[4-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]diazenyl]naphthalen-1-yl]diazenyl]-8-hydroxynaphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

948.8809 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.88818 236.9
[M+Na]+ 971.87012 251.9
[M-H]- 947.87362 240.3
[M+NH4]+ 966.91472 244.0
[M+K]+ 987.84406 236.9
[M+H-H2O]+ 931.87816 227.1
[M+HCOO]- 993.87910 245.5
[M+CH3COO]- 1007.8948 248.8
[M+Na-2H]- 969.85557 259.9
[M]+ 948.88035 274.9
[M]- 948.88145 274.9
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.