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 301.6
[M+Na]+ 1618.8803 316.2
[M-H]- 1594.8838 307.0
[M+NH4]+ 1613.9249 308.2
[M+K]+ 1634.8543 301.5
[M+H-H2O]+ 1578.8884 296.1
[M+HCOO]- 1640.8893 308.0
[M+CH3COO]- 1654.9050 308.8
[M+Na-2H]- 1616.8658 317.7
[M]+ 1595.8906 333.8
[M]- 1595.8916 333.8
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.