CID 3018608

2-((4-((4-amino-5-sulfo-1-naphthalenyl)azo)-7-sulfo-1-naphthalenyl)azo)-1,4-benzenedisulfonic acid

Structural Information

Molecular Formula
C26H19N5O12S4
SMILES
C1=CC2=C(C=CC(=C2C(=C1)S(=O)(=O)O)N)N=NC3=C4C=CC(=CC4=C(C=C3)N=NC5=C(C=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H19N5O12S4/c27-19-7-8-21(17-2-1-3-25(26(17)19)47(41,42)43)29-28-20-9-10-22(18-12-14(44(32,33)34)4-6-16(18)20)30-31-23-13-15(45(35,36)37)5-11-24(23)46(38,39)40/h1-13H,27H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)
InChIKey
PLWCOSUGPWIJNB-UHFFFAOYSA-N
Compound name
2-[[4-[(4-amino-5-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

720.99133 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.99861 248.4
[M+Na]+ 743.98055 262.5
[M-H]- 719.98405 252.1
[M+NH4]+ 739.02515 255.5
[M+K]+ 759.95449 249.9
[M+H-H2O]+ 703.98859 236.3
[M+HCOO]- 765.98953 256.8
[M+CH3COO]- 780.00518 277.5
[M+Na-2H]- 741.96600 270.1
[M]+ 720.99078 288.3
[M]- 720.99188 288.3
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

patents stripe