CID 6453250

Dihydrogen 3-((4-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-2-sulphonatophenyl)amino)-7-(ethyl((3-sulphonatophenyl)methyl)amino)-5-(4-methoxy-3-sulphonatophenyl)phenazinium, disodium salt

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 234.8
[M+Na]+ 936.05947 252.2
[M-H]- 912.06297 233.8
[M+NH4]+ 931.10407 241.9
[M+K]+ 952.03341 231.3
[M+H-H2O]+ 896.06751 221.3
[M+HCOO]- 958.06845 243.5
[M+CH3COO]- 972.08410 246.9
[M+Na-2H]- 934.04492 251.2
[M]+ 913.06970 286.5
[M]- 913.07080 286.5
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