CID 6433587

Disodium 4,4'-bis-(2-sulfostyryl)biphenyl

Structural Information

Molecular Formula
C38H40N12O8S2
SMILES
CN(CCO)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(C)CCO)S(=O)(=O)O)S(=O)(=O)O)NC6=CC=CC=C6
InChI
InChI=1S/C38H40N12O8S2/c1-49(19-21-51)37-45-33(39-27-9-5-3-6-10-27)43-35(47-37)41-29-17-15-25(31(23-29)59(53,54)55)13-14-26-16-18-30(24-32(26)60(56,57)58)42-36-44-34(40-28-11-7-4-8-12-28)46-38(48-36)50(2)20-22-52/h3-18,23-24,51-52H,19-22H2,1-2H3,(H,53,54,55)(H,56,57,58)(H2,39,41,43,45,47)(H2,40,42,44,46,48)/b14-13+
InChIKey
WNUUEQSIAHJIGU-BUHFOSPRSA-N
Compound name
5-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

3498
Patents

856.25336 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.26064 274.1
[M+Na]+ 879.24258 282.6
[M+NH4]+ 874.28718 280.0
[M+K]+ 895.21652 277.6
[M-H]- 855.24608 275.0
[M+Na-2H]- 877.22803 294.7
[M]+ 856.25281 278.7
[M]- 856.25391 278.7
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

patents stripe