CID 163360177

68398-35-6

Structural Information

Molecular Formula
C26H22Cl2N8O13S3
SMILES
CC(C)OC1=NC(=NC(=N1)NC2=C(C(=CC(=C2)S(=O)(=O)O)NN=C(C3=C(C=CC(=C3)S(=O)(=O)O)Cl)N=NC4=C(C=C(C=C4)S(=O)(=O)O)C(=O)O)O)Cl
InChI
InChI=1S/C26H22Cl2N8O13S3/c1-11(2)49-26-31-24(28)30-25(32-26)29-19-9-14(52(46,47)48)10-20(21(19)37)34-36-22(15-7-12(50(40,41)42)3-5-17(15)27)35-33-18-6-4-13(51(43,44)45)8-16(18)23(38)39/h3-11,34,37H,1-2H3,(H,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,29,30,31,32)
InChIKey
PDKBJGFYTUPEAN-UHFFFAOYSA-N
Compound name
2-[[N-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-2-hydroxy-5-sulfoanilino]-C-(2-chloro-5-sulfophenyl)carbonimidoyl]diazenyl]-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

819.98456 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.99184 211.7
[M+Na]+ 842.97378 219.7
[M+NH4]+ 838.01838 217.3
[M+K]+ 858.94772 218.4
[M-H]- 818.97728 211.4
[M+Na-2H]- 840.95923 239.1
[M]+ 819.98401 215.2
[M]- 819.98511 215.2
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.