CID 166392

72986-60-8

Structural Information

Molecular Formula
C34H24N6O11S3
SMILES
C1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)NC6=C(C=C(C=C6)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H24N6O11S3/c41-40(42)25-12-17-33(34(20-25)53(46,47)48)35-22-6-8-23(9-7-22)36-38-31-18-19-32(30-21-28(52(43,44)45)15-16-29(30)31)39-37-24-10-13-26(14-11-24)51-54(49,50)27-4-2-1-3-5-27/h1-21,35H,(H,43,44,45)(H,46,47,48)
InChIKey
LQSXBXPJUJTESM-UHFFFAOYSA-N
Compound name
8-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

788.0665 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.07378 255.8
[M+Na]+ 811.05572 269.9
[M-H]- 787.05922 262.2
[M+NH4]+ 806.10032 264.4
[M+K]+ 827.02966 257.7
[M+H-H2O]+ 771.06376 241.6
[M+HCOO]- 833.06470 265.5
[M+CH3COO]- 847.08035 285.9
[M+Na-2H]- 809.04117 288.6
[M]+ 788.06595 311.1
[M]- 788.06705 311.1
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.