CID 135484900

Nsc663317

Structural Information

Molecular Formula
C24H18N6O10S2
SMILES
C1=CC2=C(C=C(C(=C2N=C1)O)/C=N/NC(=O)/C=C/C(=O)N/N=C/C3=CC(=C4C(=C3O)N=CC=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H18N6O10S2/c31-19(29-27-11-13-9-17(41(35,36)37)15-3-1-7-25-21(15)23(13)33)5-6-20(32)30-28-12-14-10-18(42(38,39)40)16-4-2-8-26-22(16)24(14)34/h1-12,33-34H,(H,29,31)(H,30,32)(H,35,36,37)(H,38,39,40)/b6-5+,27-11+,28-12+
InChIKey
GTYAOSSCDIPTDN-DOOSIMJESA-N
Compound name
8-hydroxy-7-[(E)-[[(E)-4-[(2E)-2-[(8-hydroxy-5-sulfoquinolin-7-yl)methylidene]hydrazinyl]-4-oxobut-2-enoyl]hydrazinylidene]methyl]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.0526 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.05988 228.4
[M+Na]+ 637.04182 231.3
[M-H]- 613.04532 229.9
[M+NH4]+ 632.08642 226.2
[M+K]+ 653.01576 227.0
[M+H-H2O]+ 597.04986 219.4
[M+HCOO]- 659.05080 235.4
[M+CH3COO]- 673.06645 260.8
[M+Na-2H]- 635.02727 245.2
[M]+ 614.05205 258.4
[M]- 614.05315 258.4
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.