CID 3020745

85455-47-6

Structural Information

Molecular Formula
C26H19N3O7S2
SMILES
C1=CC=C(C=C1)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C5=CC=CC=C54)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H19N3O7S2/c30-26-19-11-10-18(27-17-6-2-1-3-7-17)14-16(19)15-24(38(34,35)36)25(26)29-28-22-12-13-23(37(31,32)33)21-9-5-4-8-20(21)22/h1-15,27,30H,(H,31,32,33)(H,34,35,36)
InChIKey
PIGJJAZVQIGLRT-UHFFFAOYSA-N
Compound name
7-anilino-4-hydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.06647 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.07375 219.0
[M+Na]+ 572.05569 232.0
[M+NH4]+ 567.10029 223.8
[M+K]+ 588.02963 222.6
[M-H]- 548.05919 224.8
[M+Na-2H]- 570.04114 228.9
[M]+ 549.06592 223.4
[M]- 549.06702 223.4
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.