CID 56842100

8003-79-0

Structural Information

Molecular Formula
C32H25N9O7S2
SMILES
C1=CC(=CC=C1N)N=NC2=CC(=C3C=C/C(=N\NC4=CC=C(C=C4)N=NC5=C6C=CC(=CC6=C(C=C5)N)S(=O)(=O)O)/C(=O)C3=C2N)S(=O)(=O)O
InChI
InChI=1S/C32H25N9O7S2/c33-17-1-3-18(4-2-17)38-41-28-16-29(50(46,47)48)23-11-13-27(32(42)30(23)31(28)35)40-37-20-7-5-19(6-8-20)36-39-26-14-12-25(34)24-15-21(49(43,44)45)9-10-22(24)26/h1-16,37H,33-35H2,(H,43,44,45)(H,46,47,48)/b39-36?,40-27+,41-38?
InChIKey
YMMBXGIGMZGSDO-YTVUWNHNSA-N
Compound name
(6E)-4-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-5-oxonaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

711.13184 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.13912 265.0
[M+Na]+ 734.12106 276.0
[M-H]- 710.12456 266.5
[M+NH4]+ 729.16566 271.2
[M+K]+ 750.09500 270.0
[M+H-H2O]+ 694.12910 249.2
[M+HCOO]- 756.13004 271.9
[M+CH3COO]- 770.14569 274.7
[M+Na-2H]- 732.10651 296.1
[M]+ 711.13129 309.3
[M]- 711.13239 309.3
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.