CID 136146425

Einecs 301-256-9

Structural Information

Molecular Formula
C34H24N6O14S2
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2)O)C(=O)O)N=[N+](C3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)[N+](=NC5=CC(=C(C=C5)O)C(=O)O)[O-])S(=O)(=O)O)S(=O)(=O)O)[O-]
InChI
InChI=1S/C34H24N6O14S2/c41-29-13-9-23(15-27(29)33(43)44)36-35-21-5-7-22(8-6-21)37-39(47)25-11-3-19(31(17-25)55(49,50)51)1-2-20-4-12-26(18-32(20)56(52,53)54)40(48)38-24-10-14-30(42)28(16-24)34(45)46/h1-18,41-42H,(H,43,44)(H,45,46)(H,49,50,51)(H,52,53,54)/b2-1+,36-35?,39-37?,40-38?
InChIKey
WNYAPBFDRGRSLW-FOBGFYBJSA-N
Compound name
[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[(3-carboxy-4-hydroxyphenyl)imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.07916 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.086436 241.6
[M+Na]+ 827.068378 252.4
[M-H]- 803.071884 250.4
[M+NH4]+ 822.112983 250.7
[M+K]+ 843.042318 243.1
[M+H-H2O]+ 787.076420 228.4
[M+HCOO]- 849.077361 252.0
[M+CH3COO]- 863.093011 276.9
[M+Na-2H]- 825.053826 287.3
[M]+ 804.07861142 304.3
[M]- 804.07970858 304.3
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

No patent data available for this compound.