CID 11970761

84000-62-4

Structural Information

Molecular Formula
C27H24ClN9O13S4
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)NC4=CC(=CC=C4)S(=O)(=O)CCOS(=O)(=O)O)Cl)S(=O)(=O)O)C5=CC=C(C=C5)S(=O)(=O)O
InChI
InChI=1S/C27H24ClN9O13S4/c1-15-23(24(38)37(36-15)18-6-8-19(9-7-18)52(41,42)43)35-34-21-14-17(5-10-22(21)53(44,45)46)30-27-32-25(28)31-26(33-27)29-16-3-2-4-20(13-16)51(39,40)12-11-50-54(47,48)49/h2-10,13-14,23H,11-12H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,29,30,31,32,33)
InChIKey
DIOMHSAWLJUSMG-UHFFFAOYSA-N
Compound name
4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

845.0065 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.013776 237.0
[M+Na]+ 867.995718 250.8
[M-H]- 843.999224 235.5
[M+NH4]+ 863.040323 241.8
[M+K]+ 883.969658 234.6
[M+H-H2O]+ 828.003760 222.7
[M+HCOO]- 890.004701 243.3
[M+CH3COO]- 904.020351 246.6
[M+Na-2H]- 865.981166 246.4
[M]+ 845.00595142 269.3
[M]- 845.00704858 269.3
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.