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
5
Annotation Hits

0
References

4534
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 272.3
[M+Na]+ 879.24258 283.3
[M-H]- 855.24608 267.5
[M+NH4]+ 874.28718 275.6
[M+K]+ 895.21652 266.4
[M+H-H2O]+ 839.25062 251.2
[M+HCOO]- 901.25156 276.1
[M+CH3COO]- 915.26721 278.7
[M+Na-2H]- 877.22803 287.0
[M]+ 856.25281 312.6
[M]- 856.25391 312.6
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