CID 384818

Nsc675268

Structural Information

Molecular Formula
C32H24N6O16S4
SMILES
C1=CC2=C(C=C(C(=C2N=C1)O)N=NC3=CC(=C(C=C3)C(C(C4=C(C=C(C=C4)N=NC5=CC(=C6C=CC=NC6=C5O)S(=O)(=O)O)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H24N6O16S4/c39-29(19-7-5-15(11-23(19)55(43,44)45)35-37-21-13-25(57(49,50)51)17-3-1-9-33-27(17)31(21)41)30(40)20-8-6-16(12-24(20)56(46,47)48)36-38-22-14-26(58(52,53)54)18-4-2-10-34-28(18)32(22)42/h1-14,29-30,39-42H,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
AOPZDHNPFNBIOT-UHFFFAOYSA-N
Compound name
7-[[4-[1,2-dihydroxy-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]-8-hydroxyquinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

876.0132 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.02048 264.0
[M+Na]+ 899.00242 277.6
[M-H]- 875.00592 267.4
[M+NH4]+ 894.04702 270.4
[M+K]+ 914.97636 261.8
[M+H-H2O]+ 859.01046 250.4
[M+HCOO]- 921.01140 271.3
[M+CH3COO]- 935.02705 274.0
[M+Na-2H]- 896.98787 282.2
[M]+ 876.01265 304.2
[M]- 876.01375 304.2
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.