CID 5474491

Schembl28869526

Structural Information

Molecular Formula
C29H21N5O7S
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N/N=C/3\C(=CC4=C(C3=O)C=C(C=C4)N)S(=O)(=O)O)N/N=C/5\C=CC(=O)C(=C5)C(=O)O
InChI
InChI=1S/C29H21N5O7S/c30-19-6-1-18-13-26(42(39,40)41)27(28(36)23(18)14-19)34-32-21-9-4-17(5-10-21)16-2-7-20(8-3-16)31-33-22-11-12-25(35)24(15-22)29(37)38/h1-15,31-32H,30H2,(H,37,38)(H,39,40,41)/b33-22+,34-27+
InChIKey
QUYFXQBNYQFNSA-IWNXZFPOSA-N
Compound name
(3E)-3-[[4-[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

583.11615 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.123426 229.8
[M+Na]+ 606.105368 233.2
[M-H]- 582.108874 241.5
[M+NH4]+ 601.149973 231.0
[M+K]+ 622.079308 229.1
[M+H-H2O]+ 566.113410 217.8
[M+HCOO]- 628.114351 246.5
[M+CH3COO]- 642.130001 268.4
[M+Na-2H]- 604.090816 234.7
[M]+ 583.11560142 229.4
[M]- 583.11669858 229.4
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.