CID 106224

Dtxsid001341368

Structural Information

Molecular Formula
C34H26N6O17S4
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C34H26N6O17S4/c1-14(41)36-24-13-20(59(49,50)51)7-18-11-28(61(55,56)57)32(34(45)30(18)24)40-38-23-5-3-16(9-26(23)43)15-2-4-22(25(42)8-15)37-39-31-27(60(52,53)54)10-17-6-19(58(46,47)48)12-21(35)29(17)33(31)44/h2-13,42-45H,35H2,1H3,(H,36,41)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)
InChIKey
IMTAPBMSBFFEIK-UHFFFAOYSA-N
Compound name
3-[[4-[4-[(8-acetamido-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-5-amino-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

918.02374 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.03102 285.2
[M+Na]+ 941.01296 299.2
[M-H]- 917.01646 291.4
[M+NH4]+ 936.05756 292.7
[M+K]+ 956.98690 286.7
[M+H-H2O]+ 901.02100 273.4
[M+HCOO]- 963.02194 293.1
[M+CH3COO]- 977.03759 295.3
[M+Na-2H]- 938.99841 311.1
[M]+ 918.02319 326.6
[M]- 918.02429 326.6
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.