CID 81254

Dtxsid80904411

Structural Information

Molecular Formula
C32H25N7O14S4
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C(C=CC(=C5)S(=O)(=O)N)O)S(=O)(=O)O)S(=O)(=O)O)N=NC6=C(C=CC(=C6)S(=O)(=O)N)O)O
InChI
InChI=1S/C32H25N7O14S4/c33-54(44,45)19-3-7-25(40)23(13-19)36-38-29-27(56(48,49)50)11-15-9-17(1-5-21(15)31(29)42)35-18-2-6-22-16(10-18)12-28(57(51,52)53)30(32(22)43)39-37-24-14-20(55(34,46)47)4-8-26(24)41/h1-14,35,40-43H,(H2,33,44,45)(H2,34,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
CWGBFNHQYQIHRP-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-3-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

859.03424 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.04152 281.7
[M+Na]+ 882.02346 296.0
[M-H]- 858.02696 286.6
[M+NH4]+ 877.06806 289.2
[M+K]+ 897.99740 284.9
[M+H-H2O]+ 842.03150 269.3
[M+HCOO]- 904.03244 289.6
[M+CH3COO]- 918.04809 291.8
[M+Na-2H]- 880.00891 307.2
[M]+ 859.03369 325.1
[M]- 859.03479 325.1
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.