CID 135484896

Nsc661946

Structural Information

Molecular Formula
C46H32N8O16S4
SMILES
C1=CC2=C(C=C(C(=C2N=C1)O)N=NC3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)/C=C/C5=C(C=C(C=C5)NC(=O)C6=CC=C(C=C6)N=NC7=CC(=C8C=CC=NC8=C7O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C46H32N8O16S4/c55-43-35(23-39(73(65,66)67)33-3-1-19-47-41(33)43)53-51-29-13-9-27(10-14-29)45(57)49-31-17-7-25(37(21-31)71(59,60)61)5-6-26-8-18-32(22-38(26)72(62,63)64)50-46(58)28-11-15-30(16-12-28)52-54-36-24-40(74(68,69)70)34-4-2-20-48-42(34)44(36)56/h1-24,55-56H,(H,49,57)(H,50,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)/b6-5+,53-51?,54-52?
InChIKey
DINQXIFQNKEMJF-NNGXHIMTSA-N
Compound name
8-hydroxy-7-[[4-[[4-[(E)-2-[4-[[4-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]benzoyl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]phenyl]diazenyl]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1080.0819 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1081.0892 299.8
[M+Na]+ 1103.0711 314.7
[M-H]- 1079.0746 305.7
[M+NH4]+ 1098.1157 307.3
[M+K]+ 1119.0451 298.2
[M+H-H2O]+ 1063.0792 284.4
[M+HCOO]- 1125.0801 307.2
[M+CH3COO]- 1139.0958 308.9
[M+Na-2H]- 1101.0566 321.6
[M]+ 1080.0814 347.2
[M]- 1080.0824 347.2
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.