CID 165501

Ccris 2415

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=NC5=CC(=C(C=C5)O)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/h1-16,40H,32-33H2,(H,41,42)(H,43,44,45)(H,46,47,48)
InChIKey
JNIJCZYECFEPRX-UHFFFAOYSA-N
Compound name
5-[[4-[4-[[2,4-diamino-5-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.1108 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.118076 267.9
[M+Na]+ 739.100018 279.3
[M-H]- 715.103524 271.1
[M+NH4]+ 734.144623 274.2
[M+K]+ 755.073958 270.3
[M+H-H2O]+ 699.108060 250.5
[M+HCOO]- 761.109001 274.9
[M+CH3COO]- 775.124651 277.6
[M+Na-2H]- 737.085466 298.5
[M]+ 716.11025142 311.6
[M]- 716.11134858 311.6
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.