CID 135484899

Nsc662478

Structural Information

Molecular Formula
C22H16N6O10S2
SMILES
C1=CC2=C(C=C(C(=C2N=C1)O)/C=N/NC(=O)C(=O)N/N=C/C3=CC(=C4C(=C3O)N=CC=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H16N6O10S2/c29-19-11(7-15(39(33,34)35)13-3-1-5-23-17(13)19)9-25-27-21(31)22(32)28-26-10-12-8-16(40(36,37)38)14-4-2-6-24-18(14)20(12)30/h1-10,29-30H,(H,27,31)(H,28,32)(H,33,34,35)(H,36,37,38)/b25-9+,26-10+
InChIKey
JGMDZBFSADZDSB-ZZULHHKVSA-N
Compound name
8-hydroxy-7-[(E)-[[2-[(2E)-2-[(8-hydroxy-5-sulfoquinolin-7-yl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.0369 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.04418 221.3
[M+Na]+ 611.02612 224.9
[M-H]- 587.02962 223.2
[M+NH4]+ 606.07072 220.2
[M+K]+ 627.00006 221.4
[M+H-H2O]+ 571.03416 212.5
[M+HCOO]- 633.03510 228.8
[M+CH3COO]- 647.05075 255.9
[M+Na-2H]- 609.01157 240.9
[M]+ 588.03635 254.1
[M]- 588.03745 254.1
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.