CID 134542

Disodium 4-amino-3-((4'-((1-hydroxy-4-sulphonato-2-naphthyl)azo)(1,1'-biphenyl)-4-yl)azo)naphthalene-1-sulphonate

Structural Information

Molecular Formula
C32H23N5O7S2
SMILES
C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C32H23N5O7S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)36-34-21-13-9-19(10-14-21)20-11-15-22(16-12-20)35-37-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)38/h1-18,38H,33H2,(H,39,40,41)(H,42,43,44)
InChIKey
TZCACGMZCLGYSG-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.1039 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.11118 244.1
[M+Na]+ 676.09312 249.7
[M-H]- 652.09662 256.7
[M+NH4]+ 671.13772 244.4
[M+K]+ 692.06706 245.1
[M+H-H2O]+ 636.10116 231.7
[M+HCOO]- 698.10210 258.5
[M+CH3COO]- 712.11775 249.0
[M+Na-2H]- 674.07857 257.3
[M]+ 653.10335 249.8
[M]- 653.10445 249.8
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.