CID 136033700

71032-92-3

Structural Information

Molecular Formula
C27H20Cl2N8O11S3
SMILES
C1=CC(=C(C=C1CN=NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)N=NC3=C(C=C4C=C(C=CC4=C3O)NCC5=NC(=NC(=N5)Cl)Cl)S(=O)(=O)O)O
InChI
InChI=1S/C27H20Cl2N8O11S3/c28-26-32-23(33-27(29)34-26)12-30-15-2-4-17-14(8-15)9-22(51(46,47)48)24(25(17)39)37-36-18-7-13(1-5-20(18)38)11-31-35-19-10-16(49(40,41)42)3-6-21(19)50(43,44)45/h1-10,30,38-39H,11-12H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKey
VYKHFVYAQAHUFU-UHFFFAOYSA-N
Compound name
2-[[3-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)methylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4-hydroxyphenyl]methyldiazenyl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

797.97906 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.98634 214.9
[M+Na]+ 820.96828 222.4
[M+NH4]+ 816.01288 219.8
[M+K]+ 836.94222 221.7
[M-H]- 796.97178 214.1
[M+Na-2H]- 818.95373 239.7
[M]+ 797.97851 217.7
[M]- 797.97961 217.7
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.