CID 135565973

Reactive red 56

Structural Information

Molecular Formula
C30H22Cl3N11O10S3
SMILES
CNC1=NC(=NC(=N1)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=CC=CC=C4S(=O)(=O)O)S(=O)(=O)O)NC5=CC=CC(=C5)NC6=C(C(=NC(=N6)Cl)Cl)Cl
InChI
InChI=1S/C30H22Cl3N11O10S3/c1-34-28-40-29(36-15-6-4-5-14(11-15)35-26-22(31)25(32)38-27(33)39-26)42-30(41-28)37-18-12-16(55(46,47)48)9-13-10-20(57(52,53)54)23(24(45)21(13)18)44-43-17-7-2-3-8-19(17)56(49,50)51/h2-12,45H,1H3,(H,35,38,39)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H3,34,36,37,40,41,42)
InChIKey
GKPWCBPZYRYJLE-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[[4-(methylamino)-6-[3-[(2,5,6-trichloropyrimidin-4-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

896.9779 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.98518 217.0
[M+Na]+ 919.96712 225.1
[M+NH4]+ 915.01172 222.7
[M+K]+ 935.94106 225.2
[M-H]- 895.97062 217.8
[M+Na-2H]- 917.95257 241.5
[M]+ 896.97735 220.8
[M]- 896.97845 220.8
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.