CID 16131476

Nsc633422

Structural Information

Molecular Formula
C56H44N8O24S8
SMILES
C1=CC(=C(C=C1N)S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=NC5=CC(=C(C=C5)/C=C/C6=C(C=C(C=C6)N=NC7=CC(=C(C=C7)/C=C/C8=C(C=C(C=C8)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C56H44N8O24S8/c57-41-17-9-33(49(25-41)89(65,66)67)1-3-35-11-19-43(27-51(35)91(71,72)73)59-61-45-21-13-37(53(29-45)93(77,78)79)5-7-39-15-23-47(31-55(39)95(83,84)85)63-64-48-24-16-40(56(32-48)96(86,87)88)8-6-38-14-22-46(30-54(38)94(80,81)82)62-60-44-20-12-36(52(28-44)92(74,75)76)4-2-34-10-18-42(58)26-50(34)90(68,69)70/h1-32H,57-58H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)/b3-1+,4-2+,7-5+,8-6+,61-59?,62-60?,64-63?
InChIKey
VPTMYWCIFFRSGD-CFVDYYMLSA-N
Compound name
5-amino-2-[(E)-2-[4-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1468.0234 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1469.0307 316.6
[M+Na]+ 1491.0126 331.5
[M-H]- 1467.0161 326.4
[M+NH4]+ 1486.0572 324.7
[M+K]+ 1506.9866 317.9
[M+H-H2O]+ 1451.0207 308.9
[M+HCOO]- 1513.0216 324.2
[M+CH3COO]- 1527.0373 324.8
[M+Na-2H]- 1488.9981 339.8
[M]+ 1468.0229 353.9
[M]- 1468.0239 353.9
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.