CID 135755694

Ns00065708

Structural Information

Molecular Formula
C28H20N6O9S2
SMILES
C1=CC2=C(C=CC(=C2C(=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)O)N=NC4=CC=C(C=C4)NC5=C(C=C(C=C5)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C28H20N6O9S2/c35-21-11-8-19(9-12-21)31-33-25-15-14-23(22-2-1-3-26(28(22)25)44(38,39)40)32-30-18-6-4-17(5-7-18)29-24-13-10-20(34(36)37)16-27(24)45(41,42)43/h1-16,29,35H,(H,38,39,40)(H,41,42,43)
InChIKey
PZPIRTIHGFSGAG-UHFFFAOYSA-N
Compound name
8-[(4-hydroxyphenyl)diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.0733 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.080576 234.4
[M+Na]+ 671.062518 234.4
[M-H]- 647.066024 245.8
[M+NH4]+ 666.107123 232.0
[M+K]+ 687.036458 226.7
[M+H-H2O]+ 631.070560 225.3
[M+HCOO]- 693.071501 249.8
[M+CH3COO]- 707.087151 267.5
[M+Na-2H]- 669.047966 251.0
[M]+ 648.07275142 235.8
[M]- 648.07384858 235.8
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.