CID 136056779

94825-62-4

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=C3S(=O)(=O)O)Cl)N=NC4=C(C=CC5=CC(=CC(=C54)O)S(=O)(=O)O)N)N
InChI
InChI=1S/C26H19ClN6O11S3/c27-15-9-22(47(42,43)44)19(31-33-26-17(29)4-2-12-6-14(46(39,40)41)8-21(35)24(12)26)10-18(15)30-32-25-16(28)3-1-11-5-13(45(36,37)38)7-20(34)23(11)25/h1-10,34-35H,28-29H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
XVPZGDFXBYPREX-UHFFFAOYSA-N
Compound name
6-amino-5-[[5-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-4-chloro-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
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 241.4
[M+Na]+ 744.98552 254.8
[M-H]- 720.98902 244.3
[M+NH4]+ 740.03012 248.3
[M+K]+ 760.95946 244.5
[M+H-H2O]+ 704.99356 229.1
[M+HCOO]- 766.99450 249.7
[M+CH3COO]- 781.01015 253.1
[M+Na-2H]- 742.97097 268.3
[M]+ 721.99575 281.3
[M]- 721.99685 281.3
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.