CID 172593

70729-64-5

Structural Information

Molecular Formula
C22H17N4O13PS3
SMILES
C1=CC(=CC(=C1)P(=O)(O)O)N=NC2=CC(=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C22H17N4O13PS3/c27-18-7-4-12-8-16(41(31,32)33)11-20(43(37,38)39)21(12)22(18)26-25-17-6-5-14(10-19(17)42(34,35)36)24-23-13-2-1-3-15(9-13)40(28,29)30/h1-11,27H,(H2,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)
InChIKey
HJBVBKCRIMMOCK-UHFFFAOYSA-N
Compound name
7-hydroxy-8-[[4-[(3-phosphonophenyl)diazenyl]-2-sulfophenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

671.9692 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.97648 235.0
[M+Na]+ 694.95842 247.6
[M-H]- 670.96192 238.1
[M+NH4]+ 690.00302 240.8
[M+K]+ 710.93236 235.0
[M+H-H2O]+ 654.96646 221.5
[M+HCOO]- 716.96740 242.5
[M+CH3COO]- 730.98305 266.9
[M+Na-2H]- 692.94387 254.9
[M]+ 671.96865 263.4
[M]- 671.96975 263.4
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.