CID 6439961

7ed0351o3y

Structural Information

Molecular Formula
C34H32N12O6S2
SMILES
CNC1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)NC)S(=O)(=O)O)S(=O)(=O)O)NC6=CC=CC=C6
InChI
InChI=1S/C34H32N12O6S2/c1-35-29-41-31(37-23-9-5-3-6-10-23)45-33(43-29)39-25-17-15-21(27(19-25)53(47,48)49)13-14-22-16-18-26(20-28(22)54(50,51)52)40-34-44-30(36-2)42-32(46-34)38-24-11-7-4-8-12-24/h3-20H,1-2H3,(H,47,48,49)(H,50,51,52)(H3,35,37,39,41,43,45)(H3,36,38,40,42,44,46)/b14-13+
InChIKey
VSNAWXHIKBJFHM-BUHFOSPRSA-N
Compound name
5-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

379
Patents

768.2009 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.20818 258.7
[M+Na]+ 791.19012 270.6
[M-H]- 767.19362 252.6
[M+NH4]+ 786.23472 261.9
[M+K]+ 807.16406 254.6
[M+H-H2O]+ 751.19816 238.4
[M+HCOO]- 813.19910 262.8
[M+CH3COO]- 827.21475 265.8
[M+Na-2H]- 789.17557 271.6
[M]+ 768.20035 297.0
[M]- 768.20145 297.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe