CID 5749279

Belotex pad

Structural Information

Molecular Formula
C44H36N12O6S2
SMILES
C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)NC7=CC=CC=C7)S(=O)(=O)O)S(=O)(=O)O)NC8=CC=CC=C8
InChI
InChI=1S/C44H36N12O6S2/c57-63(58,59)37-27-35(49-43-53-39(45-31-13-5-1-6-14-31)51-40(54-43)46-32-15-7-2-8-16-32)25-23-29(37)21-22-30-24-26-36(28-38(30)64(60,61)62)50-44-55-41(47-33-17-9-3-10-18-33)52-42(56-44)48-34-19-11-4-12-20-34/h1-28H,(H,57,58,59)(H,60,61,62)(H3,45,46,49,51,53,54)(H3,47,48,50,52,55,56)/b22-21+
InChIKey
HRHCYUBSBRXMIN-QURGRASLSA-N
Compound name
5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

1028
Patents

892.23224 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.23952 281.8
[M+Na]+ 915.22146 290.2
[M+NH4]+ 910.26606 287.6
[M+K]+ 931.19540 286.4
[M-H]- 891.22496 283.4
[M+Na-2H]- 913.20691 301.4
[M]+ 892.23169 286.5
[M]- 892.23279 286.5
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