CID 368025

Nsc638353

Structural Information

Molecular Formula
C32H24N6O8S2
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=CC(=C4C=CC=NC4=C3O)S(=O)(=O)O)C)N=NC5=CC(=C6C=CC=NC6=C5O)S(=O)(=O)O
InChI
InChI=1S/C32H24N6O8S2/c1-17-13-19(7-9-23(17)35-37-25-15-27(47(41,42)43)21-5-3-11-33-29(21)31(25)39)20-8-10-24(18(2)14-20)36-38-26-16-28(48(44,45)46)22-6-4-12-34-30(22)32(26)40/h3-16,39-40H,1-2H3,(H,41,42,43)(H,44,45,46)
InChIKey
WRDKXMAFBDKKND-UHFFFAOYSA-N
Compound name
8-hydroxy-7-[[4-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.1097 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.11698 253.9
[M+Na]+ 707.09892 260.2
[M-H]- 683.10242 264.3
[M+NH4]+ 702.14352 250.4
[M+K]+ 723.07286 255.5
[M+H-H2O]+ 667.10696 241.3
[M+HCOO]- 729.10790 264.1
[M+CH3COO]- 743.12355 280.6
[M+Na-2H]- 705.08437 266.2
[M]+ 684.10915 261.9
[M]- 684.11025 261.9
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.