CID 73032

Dtxsid601024130

Structural Information

Molecular Formula
C32H24N6O15S5
SMILES
C1=CC(=CC=C1C2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)N=NC5=C6C=CC(=CC6=CC(=C5N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H24N6O15S5/c33-29-27(57(48,49)50)14-18-11-21(54(39,40)41)6-8-23(18)31(29)37-35-20-4-1-16(2-5-20)17-3-10-25(26(13-17)56(45,46)47)36-38-32-24-9-7-22(55(42,43)44)12-19(24)15-28(30(32)34)58(51,52)53/h1-15H,33-34H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
CWWJGMXENHLBBV-UHFFFAOYSA-N
Compound name
3-amino-4-[[4-[4-[(2-amino-3,6-disulfonaphthalen-1-yl)diazenyl]-3-sulfophenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

652
Patents

891.9903 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.99758 274.0
[M+Na]+ 914.97952 289.4
[M-H]- 890.98302 279.9
[M+NH4]+ 910.02412 282.0
[M+K]+ 930.95346 276.2
[M+H-H2O]+ 874.98756 263.2
[M+HCOO]- 936.98850 282.6
[M+CH3COO]- 951.00415 284.9
[M+Na-2H]- 912.96497 297.0
[M]+ 891.98975 317.5
[M]- 891.99085 317.5
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.