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 289.6
[M+Na]+ 925.02926 303.3
[M-H]- 901.03276 294.8
[M+NH4]+ 920.07386 296.9
[M+K]+ 941.00320 292.1
[M+H-H2O]+ 885.03730 277.5
[M+HCOO]- 947.03824 297.1
[M+CH3COO]- 961.05389 299.1
[M+Na-2H]- 923.01471 316.5
[M]+ 902.03949 332.9
[M]- 902.04059 332.9
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.