CID 165361159

Dtxsid201341326

Structural Information

Molecular Formula
C26H25N5O20S6
SMILES
C1=CC(=CC=C1N=NC2=C(C=C3C=C(C(=C(C3=C2N)O)N=NC4=C(C=CC(=C4)S(=O)(=O)CCOS(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C26H25N5O20S6/c27-23-22-14(11-20(54(38,39)40)24(23)30-28-15-1-3-16(4-2-15)52(34,35)9-7-50-56(44,45)46)12-21(55(41,42)43)25(26(22)33)31-29-18-13-17(5-6-19(18)32)53(36,37)10-8-51-57(47,48)49/h1-6,11-13,32-33H,7-10,27H2,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKey
HYHUWLPRXGTFEW-UHFFFAOYSA-N
Compound name
5-amino-4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

918.9417 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.94898 250.8
[M+Na]+ 941.93092 263.9
[M-H]- 917.93442 255.9
[M+NH4]+ 936.97552 257.5
[M+K]+ 957.90486 251.1
[M+H-H2O]+ 901.93896 243.0
[M+HCOO]- 963.93990 258.7
[M+CH3COO]- 977.95555 261.5
[M+Na-2H]- 939.91637 272.7
[M]+ 918.94115 283.4
[M]- 918.94225 283.4
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.