CID 160223

68134-08-7

Structural Information

Molecular Formula
C38H40N12O8S2
SMILES
CC(CNC1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)NCC(C)O)S(=O)(=O)O)S(=O)(=O)O)NC6=CC=CC=C6)O
InChI
InChI=1S/C38H40N12O8S2/c1-23(51)21-39-33-45-35(41-27-9-5-3-6-10-27)49-37(47-33)43-29-17-15-25(31(19-29)59(53,54)55)13-14-26-16-18-30(20-32(26)60(56,57)58)44-38-48-34(40-22-24(2)52)46-36(50-38)42-28-11-7-4-8-12-28/h3-20,23-24,51-52H,21-22H2,1-2H3,(H,53,54,55)(H,56,57,58)(H3,39,41,43,45,47,49)(H3,40,42,44,46,48,50)
InChIKey
DKFWHEWGAAGQSK-UHFFFAOYSA-N
Compound name
5-[[4-anilino-6-(2-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

93
Patents

856.25336 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.26064 272.3
[M+Na]+ 879.24258 280.9
[M+NH4]+ 874.28718 278.3
[M+K]+ 895.21652 275.9
[M-H]- 855.24608 273.3
[M+Na-2H]- 877.22803 292.9
[M]+ 856.25281 277.0
[M]- 856.25391 277.0
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