CID 165478

2-naphthalenesulfonic acid, 7,7'-iminobis(3-(2-(3-aminophenyl)diazenyl)-4-hydroxy-, sodium salt (1:2)

Structural Information

Molecular Formula
C32H25N7O8S2
SMILES
C1=CC(=CC(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC(=C6)N)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C32H25N7O8S2/c33-19-3-1-5-23(15-19)36-38-29-27(48(42,43)44)13-17-11-21(7-9-25(17)31(29)40)35-22-8-10-26-18(12-22)14-28(49(45,46)47)30(32(26)41)39-37-24-6-2-4-20(34)16-24/h1-16,35,40-41H,33-34H2,(H,42,43,44)(H,45,46,47)
InChIKey
LLKHTJLAXJEXHT-UHFFFAOYSA-N
Compound name
3-[(3-aminophenyl)diazenyl]-7-[[6-[(3-aminophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

699.1206 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.12788 262.4
[M+Na]+ 722.10982 275.2
[M-H]- 698.11332 264.7
[M+NH4]+ 717.15442 269.0
[M+K]+ 738.08376 266.7
[M+H-H2O]+ 682.11786 246.6
[M+HCOO]- 744.11880 269.9
[M+CH3COO]- 758.13445 272.8
[M+Na-2H]- 720.09527 290.2
[M]+ 699.12005 306.3
[M]- 699.12115 306.3
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.