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]+ 841.024476 254.7
[M+Na]+ 863.006418 269.9
[M-H]- 839.009924 257.1
[M+NH4]+ 858.051023 261.1
[M+K]+ 878.980358 251.8
[M+H-H2O]+ 823.014460 241.6
[M+HCOO]- 885.015401 262.4
[M+CH3COO]- 899.031051 265.4
[M+Na-2H]- 860.991866 268.5
[M]+ 840.01665142 291.4
[M]- 840.01774858 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.