CID 18308

30255-64-2

Structural Information

Molecular Formula
C36H25N5O6S2
SMILES
C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC=CC7=C6C=CC=C7S(=O)(=O)O)C=CC=C3S(=O)(=O)O
InChI
InChI=1S/C36H25N5O6S2/c42-48(43,44)34-17-7-13-26-27(34)14-6-16-29(26)38-39-30-19-20-31(25-12-5-4-11-24(25)30)40-41-32-21-22-33(37-23-9-2-1-3-10-23)36-28(32)15-8-18-35(36)49(45,46)47/h1-22,37H,(H,42,43,44)(H,45,46,47)
InChIKey
JWRKFFQQNVQJLW-UHFFFAOYSA-N
Compound name
8-anilino-5-[[4-[(5-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

363
Patents

687.12463 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.13191 247.1
[M+Na]+ 710.11385 262.2
[M+NH4]+ 705.15845 252.6
[M+K]+ 726.08779 249.7
[M-H]- 686.11735 258.0
[M+Na-2H]- 708.09930 261.1
[M]+ 687.12408 253.4
[M]- 687.12518 253.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.