CID 20428

Direct blue 71 parent

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=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)47-46-35-15-14-34(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/h1-20,48H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
UVPBSQSZCVRVOH-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

22
References

2809
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

literature stripe

Patent stripe

patents stripe