CID 172354

Dtxsid80890022

Structural Information

Molecular Formula
C33H22ClN9O12S4
SMILES
C1=CC2=C(C=CC(=C2C(=C1)S(=O)(=O)O)NC3=NC(=NC(=N3)N)Cl)N=NC4=C5C=CC(=CC5=C(C=C4)N=NC6=CC7=C(C=CC=C7S(=O)(=O)O)C(=C6)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C33H22ClN9O12S4/c34-31-37-32(35)39-33(38-31)36-26-12-11-24(20-4-2-6-28(30(20)26)58(50,51)52)43-42-23-9-10-25(21-15-17(56(44,45)46)7-8-18(21)23)41-40-16-13-22-19(29(14-16)59(53,54)55)3-1-5-27(22)57(47,48)49/h1-15H,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,35,36,37,38,39)
InChIKey
IFDVHTKSEFZVJL-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

898.9959 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.003176 260.2
[M+Na]+ 921.985118 275.1
[M-H]- 897.988624 261.6
[M+NH4]+ 917.029723 266.8
[M+K]+ 937.959058 259.7
[M+H-H2O]+ 881.993160 247.4
[M+HCOO]- 943.994101 267.8
[M+CH3COO]- 958.009751 270.5
[M+Na-2H]- 919.970566 278.5
[M]+ 898.99535142 303.8
[M]- 898.99644858 303.8
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.