CID 16131143

68110-30-5

Structural Information

Molecular Formula
C58H38Cl2N14O26S8
SMILES
C1=CC2=C(C=CC(=C2S(=O)(=O)O)N=NC3=C(C=C4C=C(C=CC4=C3O)NC5=NC(=NC(=N5)Cl)NC6=CC(=C(C=C6)C7=C(C=C(C=C7)NC8=NC(=NC(=N8)NC9=CC2=CC(=C(C(=C2C=C9)O)N=NC2=C(C3=C(C=C2)C(=CC=C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C58H38Cl2N14O26S8/c59-53-65-55(61-27-7-11-31-25(19-27)21-45(105(89,90)91)47(49(31)75)73-71-39-17-15-35-37(51(39)107(95,96)97)3-1-5-41(35)101(77,78)79)69-57(67-53)63-29-9-13-33(43(23-29)103(83,84)85)34-14-10-30(24-44(34)104(86,87)88)64-58-68-54(60)66-56(70-58)62-28-8-12-32-26(20-28)22-46(106(92,93)94)48(50(32)76)74-72-40-18-16-36-38(52(40)108(98,99)100)4-2-6-42(36)102(80,81)82/h1-24,75-76H,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H2,61,63,65,67,69)(H2,62,64,66,68,70)
InChIKey
YWGUROCXVKNJKZ-UHFFFAOYSA-N
Compound name
2-[[6-[[4-chloro-6-[4-[4-[[4-chloro-6-[[6-[(1,5-disulfonaphthalen-2-yl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1671.9225 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1672.9298 297.9
[M+Na]+ 1694.9117 305.1
[M+NH4]+ 1689.9563 303.2
[M+K]+ 1710.8857 304.2
[M-H]- 1670.9152 301.7
[M+Na-2H]- 1692.8972 318.5
[M]+ 1671.9220 302.6
[M]- 1671.9230 302.6
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.