CID 6914154

Ns00120830

Structural Information

Molecular Formula
C31H24N8O9S2
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=CC(=C(C=C3N)N)N=NC4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)N/N=C/5\C=CC(=O)C(=C5)C(=O)O
InChI
InChI=1S/C31H24N8O9S2/c32-24-15-25(33)28(39-37-26-11-10-22(49(43,44)45)14-30(26)50(46,47)48)16-27(24)38-35-20-7-3-18(4-8-20)17-1-5-19(6-2-17)34-36-21-9-12-29(40)23(13-21)31(41)42/h1-16,34H,32-33H2,(H,41,42)(H,43,44,45)(H,46,47,48)/b36-21+,38-35?,39-37?
InChIKey
XCRZRZRMJWZVKN-RZCUXILJSA-N
Compound name
(3E)-3-[[4-[4-[[2,4-diamino-5-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.1108 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.118076 265.9
[M+Na]+ 739.100018 276.6
[M-H]- 715.103524 268.7
[M+NH4]+ 734.144623 271.9
[M+K]+ 755.073958 268.1
[M+H-H2O]+ 699.108060 248.4
[M+HCOO]- 761.109001 272.6
[M+CH3COO]- 775.124651 275.4
[M+Na-2H]- 737.085466 296.7
[M]+ 716.11025142 308.2
[M]- 716.11134858 308.2
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.