CID 131699350

91261-29-9

Structural Information

Molecular Formula
C58H38Cl2N14O26S8
SMILES
C1=CC2=C(C=C(C=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=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)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(61-27-7-11-33-25(15-27)17-47(107(95,96)97)49(51(33)75)73-71-31-19-39-35(45(23-31)105(89,90)91)3-1-5-41(39)101(77,78)79)69-57(67-53)63-29-9-13-37(43(21-29)103(83,84)85)38-14-10-30(22-44(38)104(86,87)88)64-58-68-54(60)66-56(70-58)62-28-8-12-34-26(16-28)18-48(108(98,99)100)50(52(34)76)74-72-32-20-40-36(46(24-32)106(92,93)94)4-2-6-42(40)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
YPVIQDADWJSSSF-UHFFFAOYSA-N
Compound name
3-[[6-[[4-chloro-6-[4-[4-[[4-chloro-6-[[6-[(4,8-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
1
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 304.6
[M+Na]+ 1694.9117 319.4
[M-H]- 1670.9152 310.4
[M+NH4]+ 1689.9563 311.4
[M+K]+ 1710.8857 304.7
[M+H-H2O]+ 1654.9198 298.9
[M+HCOO]- 1716.9207 311.1
[M+CH3COO]- 1730.9364 311.7
[M+Na-2H]- 1692.8972 321.0
[M]+ 1671.9220 337.4
[M]- 1671.9230 337.4
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.