CID 71597531

12768-92-2

Structural Information

Molecular Formula
C40H44N12O10S2
SMILES
CCON(C1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)N(OCC)OCC)S(=O)(=O)O)S(=O)(=O)O)NC6=CC=CC=C6)OCC
InChI
InChI=1S/C40H44N12O10S2/c1-5-59-51(60-6-2)39-47-35(41-29-15-11-9-12-16-29)45-37(49-39)43-31-23-21-27(33(25-31)63(53,54)55)19-20-28-22-24-32(26-34(28)64(56,57)58)44-38-46-36(42-30-17-13-10-14-18-30)48-40(50-38)52(61-7-3)62-8-4/h9-26H,5-8H2,1-4H3,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b20-19+
InChIKey
IXEMAQJLAHXQOI-FMQUCBEESA-N
Compound name
5-[[4-anilino-6-(diethoxyamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(diethoxyamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

39
Patents

916.2745 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.281776 282.1
[M+Na]+ 939.263718 292.8
[M-H]- 915.267224 277.6
[M+NH4]+ 934.308323 285.1
[M+K]+ 955.237658 274.4
[M+H-H2O]+ 899.271760 261.2
[M+HCOO]- 961.272701 285.5
[M+CH3COO]- 975.288351 287.9
[M+Na-2H]- 937.249166 296.4
[M]+ 916.27395142 320.8
[M]- 916.27504858 320.8
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.