CID 56842487

37678-92-5

Structural Information

Molecular Formula
C32H28N6O10S2
SMILES
CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=CC(=C(C=C2)C3=C(C=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H28N6O10S2/c1-19(39)29(31(41)33-21-9-5-3-6-10-21)37-35-23-13-15-25(27(17-23)49(43,44)45)26-16-14-24(18-28(26)50(46,47)48)36-38-30(20(2)40)32(42)34-22-11-7-4-8-12-22/h3-18,29-30H,1-2H3,(H,33,41)(H,34,42)(H,43,44,45)(H,46,47,48)
InChIKey
NHVRARFGUBOUQJ-UHFFFAOYSA-N
Compound name
5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.13086 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.13814 255.4
[M+Na]+ 743.12008 264.4
[M-H]- 719.12358 261.0
[M+NH4]+ 738.16468 261.5
[M+K]+ 759.09402 252.7
[M+H-H2O]+ 703.12812 236.5
[M+HCOO]- 765.12906 262.6
[M+CH3COO]- 779.14471 291.1
[M+Na-2H]- 741.10553 285.9
[M]+ 720.13031 301.5
[M]- 720.13141 301.5
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.