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 227.3
[M+Na]+ 842.97378 238.2
[M-H]- 818.97728 228.1
[M+NH4]+ 838.01838 232.3
[M+K]+ 858.94772 223.1
[M+H-H2O]+ 802.98182 212.5
[M+HCOO]- 864.98276 233.9
[M+CH3COO]- 878.99841 237.6
[M+Na-2H]- 840.95923 250.1
[M]+ 819.98401 263.1
[M]- 819.98511 263.1
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.