CID 136086347

Dtxsid90890331

Structural Information

Molecular Formula
C24H20ClN5O13S4
SMILES
C1=CC=C(C(=C1)N=NC2=C(C=C3C=C(C(=C(C3=C2N)O)N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C24H20ClN5O13S4/c25-16-3-1-2-4-17(16)28-29-22-18(45(34,35)36)11-13-12-19(46(37,38)39)23(24(31)20(13)21(22)26)30-27-14-5-7-15(8-6-14)44(32,33)10-9-43-47(40,41)42/h1-8,11-12,31H,9-10,26H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)
InChIKey
HADBFJLTAXUCSX-UHFFFAOYSA-N
Compound name
4-amino-3-[(2-chlorophenyl)diazenyl]-5-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.9629 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.97018 232.0
[M+Na]+ 771.95212 245.2
[M-H]- 747.95562 235.2
[M+NH4]+ 766.99672 238.6
[M+K]+ 787.92606 232.9
[M+H-H2O]+ 731.96016 220.7
[M+HCOO]- 793.96110 240.2
[M+CH3COO]- 807.97675 279.2
[M+Na-2H]- 769.93757 256.4
[M]+ 748.96235 267.6
[M]- 748.96345 267.6
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.