CID 147401

Dtxsid9067932

Structural Information

Molecular Formula
C34H32N12O6S2
SMILES
CNC1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=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)
InChIKey
VSNAWXHIKBJFHM-UHFFFAOYSA-N
Compound name
5-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-[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

351
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

No literature data available for this compound.

Patent stripe

patents stripe