CID 6453250

Einecs 281-347-7

Structural Information

Molecular Formula
C37H31Cl2N8O10S3
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)OC)S(=O)(=O)O
InChI
InChI=1S/C37H30Cl2N8O10S3/c1-3-46(20-21-5-4-6-26(15-21)58(48,49)50)24-9-13-28-31(18-24)47(25-10-14-32(57-2)34(19-25)60(54,55)56)30-16-22(7-11-27(30)42-28)40-29-12-8-23(17-33(29)59(51,52)53)41-37-44-35(38)43-36(39)45-37/h4-19H,3,20H2,1-2H3,(H4,41,42,43,44,45,48,49,50,51,52,53,54,55,56)/p+1
InChIKey
ALKRMTFICZQUIM-UHFFFAOYSA-O
Compound name
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[8-[ethyl-[(3-sulfophenyl)methyl]amino]-10-(4-methoxy-3-sulfophenyl)phenazin-10-ium-2-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

913.07025 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.07753 234.1
[M+Na]+ 936.05947 242.8
[M+NH4]+ 931.10407 239.6
[M+K]+ 952.03341 243.3
[M-H]- 912.06297 235.2
[M+Na-2H]- 934.04492 258.2
[M]+ 913.06970 237.9
[M]- 913.07080 237.9
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

patents stripe