CID 118620

34233-64-2

Structural Information

Molecular Formula
C44H36N12O12S4
SMILES
C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)S(=O)(=O)O)NC7=CC=CC=C7)S(=O)(=O)O)S(=O)(=O)O)NC8=CC=C(C=C8)S(=O)(=O)O
InChI
InChI=1S/C44H36N12O12S4/c57-69(58,59)35-21-17-31(18-22-35)47-41-51-39(45-29-7-3-1-4-8-29)53-43(55-41)49-33-15-13-27(37(25-33)71(63,64)65)11-12-28-14-16-34(26-38(28)72(66,67)68)50-44-54-40(46-30-9-5-2-6-10-30)52-42(56-44)48-32-19-23-36(24-20-32)70(60,61)62/h1-26H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H3,45,47,49,51,53,55)(H3,46,48,50,52,54,56)
InChIKey
PVWJZVZUUXMFHH-UHFFFAOYSA-N
Compound name
5-[[4-anilino-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

1052.1459 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1053.1532 289.0
[M+Na]+ 1075.1351 298.5
[M+NH4]+ 1070.1797 295.5
[M+K]+ 1091.1091 294.9
[M-H]- 1051.1386 291.5
[M+Na-2H]- 1073.1206 313.0
[M]+ 1052.1454 294.4
[M]- 1052.1464 294.4
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