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 237.0
[M+Na]+ 1051.0655 244.6
[M+NH4]+ 1046.1101 242.8
[M+K]+ 1067.0395 245.2
[M-H]- 1027.0690 239.0
[M+Na-2H]- 1049.0510 258.8
[M]+ 1028.0758 241.2
[M]- 1028.0768 241.2
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.