CID 166216

72017-91-5

Structural Information

Molecular Formula
C33H26N8O15S4
SMILES
COC1=C(C=CC(=C1)N=NC2=CC=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O
InChI
InChI=1S/C33H26N8O15S4/c1-56-25-12-19(6-7-24(25)39-41-31-27(60(53,54)55)11-16-9-21(58(47,48)49)14-23(35)29(16)33(31)43)38-36-17-2-4-18(5-3-17)37-40-30-26(59(50,51)52)10-15-8-20(57(44,45)46)13-22(34)28(15)32(30)42/h2-14,42-43H,34-35H2,1H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKey
FDWPRJRSVUKQTQ-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

902.04004 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.04732 261.0
[M+Na]+ 925.02926 268.8
[M+NH4]+ 920.07386 266.8
[M+K]+ 941.00320 265.9
[M-H]- 901.03276 261.7
[M+Na-2H]- 923.01471 288.6
[M]+ 902.03949 265.4
[M]- 902.04059 265.4
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.