CID 135853999

Einecs 288-529-5

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=C(C=CC6=C(C=C5)N=NC7=C(C=C8C=C(C=CC8=C7O)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)47-46-34-14-15-35(30-20-24(61(49,50)51)9-11-28(30)34)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/h1-20,48H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
GOQXEEQFZJDIKI-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-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

0
Patents

941.055 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 942.06228 272.8
[M+Na]+ 964.04422 280.9
[M+NH4]+ 959.08882 278.5
[M+K]+ 980.01816 278.7
[M-H]- 940.04772 274.3
[M+Na-2H]- 962.02967 298.9
[M]+ 941.05445 277.2
[M]- 941.05555 277.2
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.