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 288.7
[M+Na]+ 1075.1351 304.2
[M-H]- 1051.1386 288.4
[M+NH4]+ 1070.1797 294.4
[M+K]+ 1091.1091 285.7
[M+H-H2O]+ 1035.1432 270.9
[M+HCOO]- 1097.1441 294.5
[M+CH3COO]- 1111.1598 296.4
[M+Na-2H]- 1073.1206 302.0
[M]+ 1052.1454 333.1
[M]- 1052.1464 333.1
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