CID 165361028

Dtxsid801341162

Structural Information

Molecular Formula
C26H19ClN8O9S2
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=CC3=C(C(=C(C=C3C=C2)S(=O)(=O)O)N=NC4=C(C=C(C=C4)NC5=NC(=NC(=N5)N)Cl)C(=O)O)O
InChI
InChI=1S/C26H19ClN8O9S2/c27-24-31-25(28)33-26(32-24)30-15-6-7-19(18(11-15)23(37)38)34-35-21-20(46(42,43)44)8-12-4-5-14(10-17(12)22(21)36)29-13-2-1-3-16(9-13)45(39,40)41/h1-11,29,36H,(H,37,38)(H,39,40,41)(H,42,43,44)(H3,28,30,31,32,33)
InChIKey
APPYGUCTPLEIEG-UHFFFAOYSA-N
Compound name
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[1-hydroxy-3-sulfo-7-(3-sulfoanilino)naphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.04047 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.04775 218.3
[M+Na]+ 709.02969 225.2
[M+NH4]+ 704.07429 222.9
[M+K]+ 725.00363 223.5
[M-H]- 685.03319 216.9
[M+Na-2H]- 707.01514 240.6
[M]+ 686.03992 220.9
[M]- 686.04102 220.9
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

No patent data available for this compound.