CID 136125570

Einecs 283-673-5

Structural Information

Molecular Formula
C26H19ClN6O11S3
SMILES
C1=CC(=C(C2=C(C=C(C=C21)S(=O)(=O)O)O)N=NC3=CC(=C(C(=C3)S(=O)(=O)O)Cl)N=NC4=C(C=CC5=CC(=CC(=C54)O)S(=O)(=O)O)N)N
InChI
InChI=1S/C26H19ClN6O11S3/c27-24-18(31-33-26-17(29)4-2-12-6-15(46(39,40)41)10-20(35)23(12)26)7-13(8-21(24)47(42,43)44)30-32-25-16(28)3-1-11-5-14(45(36,37)38)9-19(34)22(11)25/h1-10,34-35H,28-29H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
CFLDMTIYNRCQRX-UHFFFAOYSA-N
Compound name
6-amino-5-[[3-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-4-chloro-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.9963 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.00358 218.8
[M+Na]+ 744.98552 225.5
[M+NH4]+ 740.03012 223.4
[M+K]+ 760.95946 224.1
[M-H]- 720.98902 217.4
[M+Na-2H]- 742.97097 244.2
[M]+ 721.99575 221.4
[M]- 721.99685 221.4
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.