CID 135484872

Nsc648800

Structural Information

Molecular Formula
C46H30N6O10S2
SMILES
C1=CC=C(C=C1)C(=O)C2=CC(=C(C3=C2C=CC=N3)O)N=NC4=CC(=C(C=C4)/C=C/C5=C(C=C(C=C5)N=NC6=C(C7=C(C=CC=N7)C(=C6)C(=O)C8=CC=CC=C8)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C46H30N6O10S2/c53-43(29-9-3-1-4-10-29)35-25-37(45(55)41-33(35)13-7-21-47-41)51-49-31-19-17-27(39(23-31)63(57,58)59)15-16-28-18-20-32(24-40(28)64(60,61)62)50-52-38-26-36(44(54)30-11-5-2-6-12-30)34-14-8-22-48-42(34)46(38)56/h1-26,55-56H,(H,57,58,59)(H,60,61,62)/b16-15+,51-49?,52-50?
InChIKey
VRIYFAKCZKNWHA-YQHFODQJSA-N
Compound name
5-[(5-benzoyl-8-hydroxyquinolin-7-yl)diazenyl]-2-[(E)-2-[4-[(5-benzoyl-8-hydroxyquinolin-7-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

890.1465 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.15378 274.0
[M+Na]+ 913.13572 288.5
[M-H]- 889.13922 277.9
[M+NH4]+ 908.18032 280.9
[M+K]+ 929.10966 271.2
[M+H-H2O]+ 873.14376 255.4
[M+HCOO]- 935.14470 281.7
[M+CH3COO]- 949.16035 284.2
[M+Na-2H]- 911.12117 294.4
[M]+ 890.14595 321.6
[M]- 890.14705 321.6
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.