CID 459069

3-{alpha[p-(2-hydroxy-1-naphthylazo)phenyl]-p-tolylazo}naphthionic acid, sodium salt

Structural Information

Molecular Formula
C33H25N5O4S
SMILES
C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)CC4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N)O
InChI
InChI=1S/C33H25N5O4S/c34-32-28-8-4-3-7-27(28)31(43(40,41)42)20-29(32)37-35-24-14-9-21(10-15-24)19-22-11-16-25(17-12-22)36-38-33-26-6-2-1-5-23(26)13-18-30(33)39/h1-18,20,39H,19,34H2,(H,40,41,42)
InChIKey
AGXMLFGHWCMGRQ-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]methyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.1627 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.16998 236.1
[M+Na]+ 610.15192 242.7
[M-H]- 586.15542 251.2
[M+NH4]+ 605.19652 239.9
[M+K]+ 626.12586 236.9
[M+H-H2O]+ 570.15996 222.3
[M+HCOO]- 632.16090 257.7
[M+CH3COO]- 646.17655 242.9
[M+Na-2H]- 608.13737 245.5
[M]+ 587.16215 240.7
[M]- 587.16325 240.7
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.