CID 9566061

Schembl2863111

Structural Information

Molecular Formula
C40H27N7O13S4
SMILES
C1=CC=C2C(=C1)C(=CC=C2N=NC3=CC4=C(C=CC=C4S(=O)(=O)O)C(=C3)S(=O)(=O)O)N=NC5=C6C=CC(=CC6=C(C=C5)N/N=C\7/C(=CC8=C(C7=O)C=CC(=C8)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H27N7O13S4/c41-22-8-10-25-21(16-22)17-38(64(58,59)60)39(40(25)48)47-46-35-15-14-34(28-11-9-24(20-30(28)35)61(49,50)51)45-44-33-13-12-32(26-4-1-2-5-27(26)33)43-42-23-18-31-29(37(19-23)63(55,56)57)6-3-7-36(31)62(52,53)54/h1-20,46H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b43-42?,45-44?,47-39-
InChIKey
AZEPQBUJVNXHJS-ODXWKBIOSA-N
Compound name
3-[[4-[[4-[(2E)-2-(6-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

941.055 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 942.062276 292.9
[M+Na]+ 964.044218 307.5
[M-H]- 940.047724 298.2
[M+NH4]+ 959.088823 300.7
[M+K]+ 980.018158 295.5
[M+H-H2O]+ 924.052260 280.4
[M+HCOO]- 986.053201 300.9
[M+CH3COO]- 1000.068851 302.8
[M+Na-2H]- 962.029666 316.9
[M]+ 941.05445142 339.7
[M]- 941.05554858 339.7
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.