CID 5914853

Nsc642661

Structural Information

Molecular Formula
C32H24N8O12S4
SMILES
C1=CC2=C(C=C(C(=C2N=C1)N)N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=NC5=CC(=C6C=CC=NC6=C5N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H24N8O12S4/c33-29-23(15-27(55(47,48)49)21-3-1-11-35-31(21)29)39-37-19-9-7-17(25(13-19)53(41,42)43)5-6-18-8-10-20(14-26(18)54(44,45)46)38-40-24-16-28(56(50,51)52)22-4-2-12-36-32(22)30(24)34/h1-16H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b6-5+,39-37?,40-38?
InChIKey
WDTNICCEZIIFHJ-GWJYQMCFSA-N
Compound name
8-amino-7-[[4-[(E)-2-[4-[(8-amino-5-sulfoquinolin-7-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

840.0397 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.04698 269.3
[M+Na]+ 863.02892 283.6
[M-H]- 839.03242 271.4
[M+NH4]+ 858.07352 275.8
[M+K]+ 879.00286 269.1
[M+H-H2O]+ 823.03696 255.6
[M+HCOO]- 885.03790 276.6
[M+CH3COO]- 899.05355 279.1
[M+Na-2H]- 861.01437 288.5
[M]+ 840.03915 312.1
[M]- 840.04025 312.1
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.