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 234.0
[M+Na]+ 919.96712 247.5
[M-H]- 895.97062 231.8
[M+NH4]+ 915.01172 239.0
[M+K]+ 935.94106 231.6
[M+H-H2O]+ 879.97516 220.0
[M+HCOO]- 941.97610 240.5
[M+CH3COO]- 955.99175 243.9
[M+Na-2H]- 917.95257 252.6
[M]+ 896.97735 271.3
[M]- 896.97845 271.3
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.