CID 136033647

85269-52-9

Structural Information

Molecular Formula
C35H23Cl2N9O16S4
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)O)O
InChI
InChI=1S/C35H23Cl2N9O16S4/c36-22-11-19(64(54,55)56)13-24(32(22)50)44-46-29-27(66(60,61)62)10-15-8-17(2-5-21(15)31(29)49)39-35-41-33(37)40-34(42-35)38-16-1-4-20-14(7-16)9-26(65(57,58)59)28(30(20)48)45-43-23-12-18(63(51,52)53)3-6-25(23)47/h1-13,47-50H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H2,38,39,40,41,42)
InChIKey
YSQOVLGUJBYZGU-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]-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1022.9523 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.9596 241.0
[M+Na]+ 1045.9415 249.8
[M+NH4]+ 1040.9861 247.4
[M+K]+ 1061.9155 249.8
[M-H]- 1021.9450 243.0
[M+Na-2H]- 1043.9270 269.4
[M]+ 1022.9518 245.8
[M]- 1022.9528 245.8
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.