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 230.9
[M+Na]+ 820.96828 243.7
[M-H]- 796.97178 230.0
[M+NH4]+ 816.01288 236.0
[M+K]+ 836.94222 228.6
[M+H-H2O]+ 780.97632 217.0
[M+HCOO]- 842.97726 237.7
[M+CH3COO]- 856.99291 241.3
[M+Na-2H]- 818.95373 250.5
[M]+ 797.97851 265.8
[M]- 797.97961 265.8
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.