CID 16131209

Einecs 299-262-9

Structural Information

Molecular Formula
C52H34Cl2N14O26S8
SMILES
C1=CC2=C(C=CC(=C2S(=O)(=O)O)N=NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)NC7=NC(=NC(=N7)Cl)NC8=C(C9=C(C=C(C=C9C=C8S(=O)(=O)O)S(=O)(=O)O)N=NC2=C(C3=C(C=C2)C(=CC=C3)S(=O)(=O)O)S(=O)(=O)O)O)Cl)S(=O)(=O)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C52H34Cl2N14O26S8/c53-47-59-49(63-51(61-47)57-41-37(99(83,84)85)17-21-15-25(95(71,72)73)19-33(39(21)43(41)69)67-65-31-13-11-27-29(45(31)101(89,90)91)3-1-5-35(27)97(77,78)79)55-23-7-9-24(10-8-23)56-50-60-48(54)62-52(64-50)58-42-38(100(86,87)88)18-22-16-26(96(74,75)76)20-34(40(22)44(42)70)68-66-32-14-12-28-30(46(32)102(92,93)94)4-2-6-36(28)98(80,81)82/h1-20,69-70H,(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H2,55,57,59,61,63)(H2,56,58,60,62,64)
InChIKey
OZVLPQZIQJZPJY-UHFFFAOYSA-N
Compound name
3-[[4-chloro-6-[4-[[4-chloro-6-[[8-[(1,5-disulfonaphthalen-2-yl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-5-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1595.8911 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1596.8984 290.5
[M+Na]+ 1618.8803 298.0
[M+NH4]+ 1613.9249 296.0
[M+K]+ 1634.8543 297.3
[M-H]- 1594.8838 294.2
[M+Na-2H]- 1616.8658 312.0
[M]+ 1595.8906 295.3
[M]- 1595.8916 295.3
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.