CID 135484884

Nsc656198

Structural Information

Molecular Formula
C34H24N4O14S4
SMILES
C1=CC2=C(C=C(C(=C2N=C1)O)C=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=CC5=CC(=C6C=CC=NC6=C5O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H24N4O14S4/c39-33-21(13-29(55(47,48)49)25-3-1-11-35-31(25)33)17-37-23-9-7-19(27(15-23)53(41,42)43)5-6-20-8-10-24(16-28(20)54(44,45)46)38-18-22-14-30(56(50,51)52)26-4-2-12-36-32(26)34(22)40/h1-18,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b6-5+,37-17?,38-18?
InChIKey
LSKHLQXLKJCJPW-AUKDCWROSA-N
Compound name
8-hydroxy-7-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)methylideneamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminomethyl]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

840.0172 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.02448 254.7
[M+Na]+ 863.00642 269.9
[M-H]- 839.00992 257.1
[M+NH4]+ 858.05102 261.1
[M+K]+ 878.98036 251.8
[M+H-H2O]+ 823.01446 241.6
[M+HCOO]- 885.01540 262.4
[M+CH3COO]- 899.03105 265.4
[M+Na-2H]- 860.99187 268.5
[M]+ 840.01665 291.4
[M]- 840.01775 291.4
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.