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
1
Annotation Hits

4
References

22
Patents

916.2745 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.28178 282.1
[M+Na]+ 939.26372 292.8
[M-H]- 915.26722 277.6
[M+NH4]+ 934.30832 285.1
[M+K]+ 955.23766 274.4
[M+H-H2O]+ 899.27176 261.2
[M+HCOO]- 961.27270 285.5
[M+CH3COO]- 975.28835 287.9
[M+Na-2H]- 937.24917 296.4
[M]+ 916.27395 320.8
[M]- 916.27505 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.