CID 44149740

Einecs 300-510-6

Structural Information

Molecular Formula
C37H32ClN8O10S3
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)OC)S(=O)(=O)O)N=C3C=C2)C7=CC=CC=C7S(=O)(=O)O
InChI
InChI=1S/C37H31ClN8O10S3/c1-3-45(21-22-7-6-8-26(17-22)57(47,48)49)25-13-16-28-32(20-25)46(30-9-4-5-10-33(30)58(50,51)52)31-18-23(11-14-27(31)41-28)39-29-15-12-24(19-34(29)59(53,54)55)40-36-42-35(38)43-37(44-36)56-2/h4-20H,3,21H2,1-2H3,(H4,40,41,42,43,44,47,48,49,50,51,52,53,54,55)/p+1
InChIKey
QRZXUILWZOPQST-UHFFFAOYSA-O
Compound name
5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[[8-[ethyl-[(3-sulfophenyl)methyl]amino]-10-(2-sulfophenyl)phenazin-10-ium-2-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

879.1092 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.11648 244.0
[M+Na]+ 902.09842 261.0
[M-H]- 878.10192 242.5
[M+NH4]+ 897.14302 250.8
[M+K]+ 918.07236 240.2
[M+H-H2O]+ 862.10646 229.4
[M+HCOO]- 924.10740 252.2
[M+CH3COO]- 938.12305 255.4
[M+Na-2H]- 900.08387 258.6
[M]+ 879.10865 296.1
[M]- 879.10975 296.1
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.