CID 80423

Dtxsid30889507

Structural Information

Molecular Formula
C32H23N5O7S2
SMILES
C1=CC=C(C=C1)NC2=C(C=C(C=C2)N=NC3=CC=C(C4=CC=CC=C43)N=NC5=C(C=CC6=C5C=CC(=C6)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C32H23N5O7S2/c38-30-17-10-20-18-23(45(39,40)41)12-13-24(20)32(30)37-36-28-16-15-27(25-8-4-5-9-26(25)28)35-34-22-11-14-29(31(19-22)46(42,43)44)33-21-6-2-1-3-7-21/h1-19,33,38H,(H,39,40,41)(H,42,43,44)
InChIKey
AAOMRJLIQLGUDX-UHFFFAOYSA-N
Compound name
5-[[4-[(4-anilino-3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

684
Patents

653.1039 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.11118 241.8
[M+Na]+ 676.09312 246.8
[M-H]- 652.09662 254.6
[M+NH4]+ 671.13772 242.1
[M+K]+ 692.06706 242.3
[M+H-H2O]+ 636.10116 229.4
[M+HCOO]- 698.10210 257.0
[M+CH3COO]- 712.11775 246.8
[M+Na-2H]- 674.07857 256.6
[M]+ 653.10335 247.9
[M]- 653.10445 247.9
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.