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 245.7
[M+Na]+ 789.92612 258.7
[M-H]- 765.92962 250.2
[M+NH4]+ 784.97072 252.1
[M+K]+ 805.90006 246.6
[M+H-H2O]+ 749.93416 234.4
[M+HCOO]- 811.93510 253.5
[M+CH3COO]- 825.95075 256.7
[M+Na-2H]- 787.91157 267.5
[M]+ 766.93635 275.8
[M]- 766.93745 275.8
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.