CID 6440971

23729-34-2

Structural Information

Molecular Formula
C44H32Cl4N12O6S2
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)Cl)NC7=CC=C(C=C7)Cl)S(=O)(=O)O)S(=O)(=O)O)NC8=CC=C(C=C8)Cl)Cl
InChI
InChI=1S/C44H32Cl4N12O6S2/c45-27-5-15-31(16-6-27)49-39-55-40(50-32-17-7-28(46)8-18-32)58-43(57-39)53-35-13-3-25(37(23-35)67(61,62)63)1-2-26-4-14-36(24-38(26)68(64,65)66)54-44-59-41(51-33-19-9-29(47)10-20-33)56-42(60-44)52-34-21-11-30(48)12-22-34/h1-24H,(H,61,62,63)(H,64,65,66)(H3,49,50,53,55,57,58)(H3,51,52,54,56,59,60)/b2-1+
InChIKey
VGPSJMXPYNGEBY-OWOJBTEDSA-N
Compound name
5-[[4,6-bis(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(4-chloroanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1028.0763 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.0836 234.4
[M+Na]+ 1051.0655 249.3
[M-H]- 1027.0690 232.9
[M+NH4]+ 1046.1101 240.1
[M+K]+ 1067.0395 232.7
[M+H-H2O]+ 1011.0736 217.8
[M+HCOO]- 1073.0745 241.5
[M+CH3COO]- 1087.0902 244.7
[M+Na-2H]- 1049.0510 254.9
[M]+ 1028.0758 276.6
[M]- 1028.0768 276.6
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

No patent data available for this compound.