CID 136180079

85269-53-0

Structural Information

Molecular Formula
C35H22Cl3N9O16S4
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC3=NC(=NC(=N3)Cl)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C(=CC(=C6)S(=O)(=O)O)Cl)O)S(=O)(=O)O)S(=O)(=O)O)N=NC7=C(C(=CC(=C7)S(=O)(=O)O)Cl)O)O
InChI
InChI=1S/C35H22Cl3N9O16S4/c36-21-9-17(64(52,53)54)11-23(31(21)50)44-46-27-25(66(58,59)60)7-13-5-15(1-3-19(13)29(27)48)39-34-41-33(38)42-35(43-34)40-16-2-4-20-14(6-16)8-26(67(61,62)63)28(30(20)49)47-45-24-12-18(65(55,56)57)10-22(37)32(24)51/h1-12,48-51H,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H2,39,40,41,42,43)
InChIKey
ZKBAEDPTGVIAPV-UHFFFAOYSA-N
Compound name
7-[[4-chloro-6-[[6-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1056.9133 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.9206 231.4
[M+Na]+ 1079.9025 239.9
[M+NH4]+ 1074.9471 237.7
[M+K]+ 1095.8765 240.9
[M-H]- 1055.9060 233.4
[M+Na-2H]- 1077.8880 259.6
[M]+ 1056.9128 235.9
[M]- 1056.9138 235.9
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.