CID 172802

Einecs 275-433-3

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=C(C=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)42-43-25-10-9-23(18-8-7-17(15-21(18)25)56(44,45)46)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
WVADRFDLRPRSOP-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
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]+ 900.00318 245.0
[M+Na]+ 921.98512 253.8
[M+NH4]+ 917.02972 250.8
[M+K]+ 937.95906 252.4
[M-H]- 897.98862 246.2
[M+Na-2H]- 919.97057 270.8
[M]+ 898.99535 249.2
[M]- 898.99645 249.2
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.