CID 6451940

Einecs 281-387-5

Structural Information

Molecular Formula
C36H29Cl2N8O9S3
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC3=[N+](C4=C(C=CC(=C4)NC5=C(C=C(C=C5)NC6=NC(=NC(=N6)Cl)Cl)S(=O)(=O)O)N=C3C=C2)C7=CC=C(C=C7)S(=O)(=O)O
InChI
InChI=1S/C36H28Cl2N8O9S3/c1-2-45(20-21-4-3-5-27(16-21)57(50,51)52)25-10-15-29-32(19-25)46(24-8-11-26(12-9-24)56(47,48)49)31-17-22(6-13-28(31)41-29)39-30-14-7-23(18-33(30)58(53,54)55)40-36-43-34(37)42-35(38)44-36/h3-19H,2,20H2,1H3,(H4,40,41,42,43,44,47,48,49,50,51,52,53,54,55)/p+1
InChIKey
ZYRLHXUVYPJAID-UHFFFAOYSA-O
Compound name
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[8-[ethyl-[(3-sulfophenyl)methyl]amino]-10-(4-sulfophenyl)phenazin-10-ium-2-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

883.0597 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.06698 230.0
[M+Na]+ 906.04892 238.6
[M+NH4]+ 901.09352 235.4
[M+K]+ 922.02286 239.0
[M-H]- 882.05242 230.9
[M+Na-2H]- 904.03437 253.6
[M]+ 883.05915 233.6
[M]- 883.06025 233.6
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

patents stripe