CID 135570858

61482-25-5

Structural Information

Molecular Formula
C22H18N5O16PS4
SMILES
C1=CC(=CC(=C1)P(=O)(O)O)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=C(C=CC(=C4)S(=O)(=O)O)S(=O)(=O)O)N)O
InChI
InChI=1S/C22H18N5O16PS4/c23-19-18-10(7-17(48(41,42)43)21(22(18)28)27-24-11-2-1-3-12(8-11)44(29,30)31)6-16(47(38,39)40)20(19)26-25-14-9-13(45(32,33)34)4-5-15(14)46(35,36)37/h1-9,28H,23H2,(H2,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)
InChIKey
VMAVMCCIGIKEFY-UHFFFAOYSA-N
Compound name
4-amino-3-[(2,5-disulfophenyl)diazenyl]-5-hydroxy-6-[(3-phosphonophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

766.9369 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.94418 232.8
[M+Na]+ 789.92612 240.0
[M+NH4]+ 784.97072 237.2
[M+K]+ 805.90006 237.8
[M-H]- 765.92962 231.2
[M+Na-2H]- 787.91157 256.9
[M]+ 766.93635 235.3
[M]- 766.93745 235.3
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.